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1. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Author

Epifanovsky, Evgeny, primary, Gilbert, Andrew T. B., additional, Feng, Xintian, additional, Lee, Joonho, additional, Mao, Yuezhi, additional, Mardirossian, Narbe, additional, Pokhilko, Pavel, additional, White, Alec F., additional, Coons, Marc P., additional, Dempwolff, Adrian L., additional, Gan, Zhengting, additional, Hait, Diptarka, additional, Horn, Paul R., additional, Jacobson, Leif D., additional, Kaliman, Ilya, additional, Kussmann, Jörg, additional, Lange, Adrian W., additional, Lao, Ka Un, additional, Levine, Daniel S., additional, Liu, Jie, additional, McKenzie, Simon C., additional, Morrison, Adrian F., additional, Nanda, Kaushik D., additional, Plasser, Felix, additional, Rehn, Dirk R., additional, Vidal, Marta L., additional, You, Zhi-Qiang, additional, Zhu, Ying, additional, Alam, Bushra, additional, Albrecht, Benjamin J., additional, Aldossary, Abdulrahman, additional, Alguire, Ethan, additional, Andersen, Josefine H., additional, Athavale, Vishikh, additional, Barton, Dennis, additional, Begam, Khadiza, additional, Behn, Andrew, additional, Bellonzi, Nicole, additional, Bernard, Yves A., additional, Berquist, Eric J., additional, Burton, Hugh G. A., additional, Carreras, Abel, additional, Carter-Fenk, Kevin, additional, Chakraborty, Romit, additional, Chien, Alan D., additional, Closser, Kristina D., additional, Cofer-Shabica, Vale, additional, Dasgupta, Saswata, additional, de Wergifosse, Marc, additional, Deng, Jia, additional, Diedenhofen, Michael, additional, Do, Hainam, additional, Ehlert, Sebastian, additional, Fang, Po-Tung, additional, Fatehi, Shervin, additional, Feng, Qingguo, additional, Friedhoff, Triet, additional, Gayvert, James, additional, Ge, Qinghui, additional, Gidofalvi, Gergely, additional, Goldey, Matthew, additional, Gomes, Joe, additional, González-Espinoza, Cristina E., additional, Gulania, Sahil, additional, Gunina, Anastasia O., additional, Hanson-Heine, Magnus W. D., additional, Harbach, Phillip H. P., additional, Hauser, Andreas, additional, Herbst, Michael F., additional, Hernández Vera, Mario, additional, Hodecker, Manuel, additional, Holden, Zachary C., additional, Houck, Shannon, additional, Huang, Xunkun, additional, Hui, Kerwin, additional, Huynh, Bang C., additional, Ivanov, Maxim, additional, Jász, Ádám, additional, Ji, Hyunjun, additional, Jiang, Hanjie, additional, Kaduk, Benjamin, additional, Kähler, Sven, additional, Khistyaev, Kirill, additional, Kim, Jaehoon, additional, Kis, Gergely, additional, Klunzinger, Phil, additional, Koczor-Benda, Zsuzsanna, additional, Koh, Joong Hoon, additional, Kosenkov, Dimitri, additional, Koulias, Laura, additional, Kowalczyk, Tim, additional, Krauter, Caroline M., additional, Kue, Karl, additional, Kunitsa, Alexander, additional, Kus, Thomas, additional, Ladjánszki, István, additional, Landau, Arie, additional, Lawler, Keith V., additional, Lefrancois, Daniel, additional, Lehtola, Susi, additional, Li, Run R., additional, Li, Yi-Pei, additional, Liang, Jiashu, additional, Liebenthal, Marcus, additional, Lin, Hung-Hsuan, additional, Lin, You-Sheng, additional, Liu, Fenglai, additional, Liu, Kuan-Yu, additional, Loipersberger, Matthias, additional, Luenser, Arne, additional, Manjanath, Aaditya, additional, Manohar, Prashant, additional, Mansoor, Erum, additional, Manzer, Sam F., additional, Mao, Shan-Ping, additional, Marenich, Aleksandr V., additional, Markovich, Thomas, additional, Mason, Stephen, additional, Maurer, Simon A., additional, McLaughlin, Peter F., additional, Menger, Maximilian F. S. J., additional, Mewes, Jan-Michael, additional, Mewes, Stefanie A., additional, Morgante, Pierpaolo, additional, Mullinax, J. Wayne, additional, Oosterbaan, Katherine J., additional, Paran, Garrette, additional, Paul, Alexander C., additional, Paul, Suranjan K., additional, Pavošević, Fabijan, additional, Pei, Zheng, additional, Prager, Stefan, additional, Proynov, Emil I., additional, Rák, Ádám, additional, Ramos-Cordoba, Eloy, additional, Rana, Bhaskar, additional, Rask, Alan E., additional, Rettig, Adam, additional, Richard, Ryan M., additional, Rob, Fazle, additional, Rossomme, Elliot, additional, Scheele, Tarek, additional, Scheurer, Maximilian, additional, Schneider, Matthias, additional, Sergueev, Nickolai, additional, Sharada, Shaama M., additional, Skomorowski, Wojciech, additional, Small, David W., additional, Stein, Christopher J., additional, Su, Yu-Chuan, additional, Sundstrom, Eric J., additional, Tao, Zhen, additional, Thirman, Jonathan, additional, Tornai, Gábor J., additional, Tsuchimochi, Takashi, additional, Tubman, Norm M., additional, Veccham, Srimukh Prasad, additional, Vydrov, Oleg, additional, Wenzel, Jan, additional, Witte, Jon, additional, Yamada, Atsushi, additional, Yao, Kun, additional, Yeganeh, Sina, additional, Yost, Shane R., additional, Zech, Alexander, additional, Zhang, Igor Ying, additional, Zhang, Xing, additional, Zhang, Yu, additional, Zuev, Dmitry, additional, Aspuru-Guzik, Alán, additional, Bell, Alexis T., additional, Besley, Nicholas A., additional, Bravaya, Ksenia B., additional, Brooks, Bernard R., additional, Casanova, David, additional, Chai, Jeng-Da, additional, Coriani, Sonia, additional, Cramer, Christopher J., additional, Cserey, György, additional, DePrince, A. Eugene, additional, DiStasio, Robert A., additional, Dreuw, Andreas, additional, Dunietz, Barry D., additional, Furlani, Thomas R., additional, Goddard, William A., additional, Hammes-Schiffer, Sharon, additional, Head-Gordon, Teresa, additional, Hehre, Warren J., additional, Hsu, Chao-Ping, additional, Jagau, Thomas-C., additional, Jung, Yousung, additional, Klamt, Andreas, additional, Kong, Jing, additional, Lambrecht, Daniel S., additional, Liang, WanZhen, additional, Mayhall, Nicholas J., additional, McCurdy, C. William, additional, Neaton, Jeffrey B., additional, Ochsenfeld, Christian, additional, Parkhill, John A., additional, Peverati, Roberto, additional, Rassolov, Vitaly A., additional, Shao, Yihan, additional, Slipchenko, Lyudmila V., additional, Stauch, Tim, additional, Steele, Ryan P., additional, Subotnik, Joseph E., additional, Thom, Alex J. W., additional, Tkatchenko, Alexandre, additional, Truhlar, Donald G., additional, Van Voorhis, Troy, additional, Wesolowski, Tomasz A., additional, Whaley, K. Birgitta, additional, Woodcock, H. Lee, additional, Zimmerman, Paul M., additional, Faraji, Shirin, additional, Gill, Peter M. W., additional, Head-Gordon, Martin, additional, Herbert, John M., additional, and Krylov, Anna I., additional

Published
2021
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2. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Author

Epifanovsky, Evgeny, Gilbert, Andrew T. B., Feng, Xintian, Lee, Joonho, Mao, Yuezhi, Mardirossian, Narbe, Pokhilko, Pavel, White, Alec F., Coons, Marc P., Dempwolff, Adrian L., Gan, Zhengting, Hait, Diptarka, Horn, Paul R., Jacobson, Leif D., Kaliman, Ilya, Kussmann, Jörg, Lange, Adrian W., Lao, Ka Un, Levine, Daniel S., Liu, Jie, McKenzie, Simon C., Morrison, Adrian F., Nanda, Kaushik D., Plasser, Felix, Rehn, Dirk R., Vidal, Marta L., You, Zhi-Qiang, Zhu, Ying, Alam, Bushra, Albrecht, Benjamin J., Aldossary, Abdulrahman, Alguire, Ethan, Andersen, Josefine H., Athavale, Vishikh, Barton, Dennis, Begam, Khadiza, Behn, Andrew, Bellonzi, Nicole, Bernard, Yves A., Berquist, Eric J., Burton, Hugh G. A., Carreras, Abel, Carter-Fenk, Kevin, Chakraborty, Romit, Chien, Alan D., Closser, Kristina D., Cofer-Shabica, Vale, Dasgupta, Saswata, de Wergifosse, Marc, Deng, Jia, Diedenhofen, Michael, Do, Hainam, Ehlert, Sebastian, Fang, Po-Tung, Fatehi, Shervin, Feng, Qingguo, Friedhoff, Triet, Gayvert, James, Ge, Qinghui, Gidofalvi, Gergely, Goldey, Matthew, Gomes, Joe, González-Espinoza, Cristina E., Gulania, Sahil, Gunina, Anastasia O., Hanson-Heine, Magnus W. D., Harbach, Phillip H. P., Hauser, Andreas, Herbst, Michael F., Hernández Vera, Mario, Hodecker, Manuel, Holden, Zachary C., Houck, Shannon, Huang, Xunkun, Hui, Kerwin, Huynh, Bang C., Ivanov, Maxim, Jász, Ádám, Ji, Hyunjun, Jiang, Hanjie, Kaduk, Benjamin, Kähler, Sven, Khistyaev, Kirill, Kim, Jaehoon, Kis, Gergely, Klunzinger, Phil, Koczor-Benda, Zsuzsanna, Koh, Joong Hoon, Kosenkov, Dimitri, Koulias, Laura, Kowalczyk, Tim, Krauter, Caroline M., Kue, Karl, Kunitsa, Alexander, Kus, Thomas, Ladjánszki, István, Landau, Arie, Lawler, Keith V., Lefrancois, Daniel, Lehtola, Susi, Li, Run R., Li, Yi-Pei, Liang, Jiashu, Liebenthal, Marcus, Lin, Hung-Hsuan, Lin, You-Sheng, Liu, Fenglai, Liu, Kuan-Yu, Loipersberger, Matthias, Luenser, Arne, Manjanath, Aaditya, Manohar, Prashant, Mansoor, Erum, Manzer, Sam F., Mao, Shan-Ping, Marenich, Aleksandr V., Markovich, Thomas, Mason, Stephen, Maurer, Simon A., McLaughlin, Peter F., Menger, Maximilian F. S. J., Mewes, Jan-Michael, Mewes, Stefanie A., Morgante, Pierpaolo, Mullinax, J. Wayne, Oosterbaan, Katherine J., Paran, Garrette, Paul, Alexander C., Paul, Suranjan K., Pavošević, Fabijan, Pei, Zheng, Prager, Stefan, Proynov, Emil I., Rák, Ádám, Ramos-Cordoba, Eloy, Rana, Bhaskar, Rask, Alan E., Rettig, Adam, Richard, Ryan M., Rob, Fazle, Rossomme, Elliot, Scheele, Tarek, Scheurer, Maximilian, Schneider, Matthias, Sergueev, Nickolai, Sharada, Shaama M., Skomorowski, Wojciech, Small, David W., Stein, Christopher J., Su, Yu-Chuan, Sundstrom, Eric J., Tao, Zhen, Thirman, Jonathan, Tornai, Gábor J., Tsuchimochi, Takashi, Tubman, Norm M., Veccham, Srimukh Prasad, Vydrov, Oleg, Wenzel, Jan, Witte, Jon, Yamada, Atsushi, Yao, Kun, Yeganeh, Sina, Yost, Shane R., Zech, Alexander, Zhang, Igor Ying, Zhang, Xing, Zhang, Yu, Zuev, Dmitry, Aspuru-Guzik, Alán, Bell, Alexis T., Besley, Nicholas A., Bravaya, Ksenia B., Brooks, Bernard R., Casanova, David, Chai, Jeng-Da, Coriani, Sonia, Cramer, Christopher J., Cserey, György, DePrince, A. Eugene, DiStasio, Robert A., Dreuw, Andreas, Dunietz, Barry D., Furlani, Thomas R., Goddard, William A., Hammes-Schiffer, Sharon, Head-Gordon, Teresa, Hehre, Warren J., Hsu, Chao-Ping, Jagau, Thomas-C, Jung, Yousung, Klamt, Andreas, Kong, Jing, Lambrecht, Daniel S., Liang, WanZhen, Mayhall, Nicholas J., McCurdy, C. William, Neaton, Jeffrey B., Ochsenfeld, Christian, Parkhill, John A., Peverati, Roberto, Rassolov, Vitaly A., Shao, Yihan, Slipchenko, Lyudmila V., Stauch, Tim, Steele, Ryan P., Subotnik, Joseph E., Thom, Alex J. W., Tkatchenko, Alexandre, Truhlar, Donald G., Van Voorhis, Troy, Wesolowski, Tomasz A., Whaley, K. Birgitta, Woodcock, H. Lee, Zimmerman, Paul M., Faraji, Shirin, Gill, Peter M. W., Head-Gordon, Martin, Herbert, John M., Krylov, Anna I., Epifanovsky, Evgeny, Gilbert, Andrew T. B., Feng, Xintian, Lee, Joonho, Mao, Yuezhi, Mardirossian, Narbe, Pokhilko, Pavel, White, Alec F., Coons, Marc P., Dempwolff, Adrian L., Gan, Zhengting, Hait, Diptarka, Horn, Paul R., Jacobson, Leif D., Kaliman, Ilya, Kussmann, Jörg, Lange, Adrian W., Lao, Ka Un, Levine, Daniel S., Liu, Jie, McKenzie, Simon C., Morrison, Adrian F., Nanda, Kaushik D., Plasser, Felix, Rehn, Dirk R., Vidal, Marta L., You, Zhi-Qiang, Zhu, Ying, Alam, Bushra, Albrecht, Benjamin J., Aldossary, Abdulrahman, Alguire, Ethan, Andersen, Josefine H., Athavale, Vishikh, Barton, Dennis, Begam, Khadiza, Behn, Andrew, Bellonzi, Nicole, Bernard, Yves A., Berquist, Eric J., Burton, Hugh G. A., Carreras, Abel, Carter-Fenk, Kevin, Chakraborty, Romit, Chien, Alan D., Closser, Kristina D., Cofer-Shabica, Vale, Dasgupta, Saswata, de Wergifosse, Marc, Deng, Jia, Diedenhofen, Michael, Do, Hainam, Ehlert, Sebastian, Fang, Po-Tung, Fatehi, Shervin, Feng, Qingguo, Friedhoff, Triet, Gayvert, James, Ge, Qinghui, Gidofalvi, Gergely, Goldey, Matthew, Gomes, Joe, González-Espinoza, Cristina E., Gulania, Sahil, Gunina, Anastasia O., Hanson-Heine, Magnus W. D., Harbach, Phillip H. P., Hauser, Andreas, Herbst, Michael F., Hernández Vera, Mario, Hodecker, Manuel, Holden, Zachary C., Houck, Shannon, Huang, Xunkun, Hui, Kerwin, Huynh, Bang C., Ivanov, Maxim, Jász, Ádám, Ji, Hyunjun, Jiang, Hanjie, Kaduk, Benjamin, Kähler, Sven, Khistyaev, Kirill, Kim, Jaehoon, Kis, Gergely, Klunzinger, Phil, Koczor-Benda, Zsuzsanna, Koh, Joong Hoon, Kosenkov, Dimitri, Koulias, Laura, Kowalczyk, Tim, Krauter, Caroline M., Kue, Karl, Kunitsa, Alexander, Kus, Thomas, Ladjánszki, István, Landau, Arie, Lawler, Keith V., Lefrancois, Daniel, Lehtola, Susi, Li, Run R., Li, Yi-Pei, Liang, Jiashu, Liebenthal, Marcus, Lin, Hung-Hsuan, Lin, You-Sheng, Liu, Fenglai, Liu, Kuan-Yu, Loipersberger, Matthias, Luenser, Arne, Manjanath, Aaditya, Manohar, Prashant, Mansoor, Erum, Manzer, Sam F., Mao, Shan-Ping, Marenich, Aleksandr V., Markovich, Thomas, Mason, Stephen, Maurer, Simon A., McLaughlin, Peter F., Menger, Maximilian F. S. J., Mewes, Jan-Michael, Mewes, Stefanie A., Morgante, Pierpaolo, Mullinax, J. Wayne, Oosterbaan, Katherine J., Paran, Garrette, Paul, Alexander C., Paul, Suranjan K., Pavošević, Fabijan, Pei, Zheng, Prager, Stefan, Proynov, Emil I., Rák, Ádám, Ramos-Cordoba, Eloy, Rana, Bhaskar, Rask, Alan E., Rettig, Adam, Richard, Ryan M., Rob, Fazle, Rossomme, Elliot, Scheele, Tarek, Scheurer, Maximilian, Schneider, Matthias, Sergueev, Nickolai, Sharada, Shaama M., Skomorowski, Wojciech, Small, David W., Stein, Christopher J., Su, Yu-Chuan, Sundstrom, Eric J., Tao, Zhen, Thirman, Jonathan, Tornai, Gábor J., Tsuchimochi, Takashi, Tubman, Norm M., Veccham, Srimukh Prasad, Vydrov, Oleg, Wenzel, Jan, Witte, Jon, Yamada, Atsushi, Yao, Kun, Yeganeh, Sina, Yost, Shane R., Zech, Alexander, Zhang, Igor Ying, Zhang, Xing, Zhang, Yu, Zuev, Dmitry, Aspuru-Guzik, Alán, Bell, Alexis T., Besley, Nicholas A., Bravaya, Ksenia B., Brooks, Bernard R., Casanova, David, Chai, Jeng-Da, Coriani, Sonia, Cramer, Christopher J., Cserey, György, DePrince, A. Eugene, DiStasio, Robert A., Dreuw, Andreas, Dunietz, Barry D., Furlani, Thomas R., Goddard, William A., Hammes-Schiffer, Sharon, Head-Gordon, Teresa, Hehre, Warren J., Hsu, Chao-Ping, Jagau, Thomas-C, Jung, Yousung, Klamt, Andreas, Kong, Jing, Lambrecht, Daniel S., Liang, WanZhen, Mayhall, Nicholas J., McCurdy, C. William, Neaton, Jeffrey B., Ochsenfeld, Christian, Parkhill, John A., Peverati, Roberto, Rassolov, Vitaly A., Shao, Yihan, Slipchenko, Lyudmila V., Stauch, Tim, Steele, Ryan P., Subotnik, Joseph E., Thom, Alex J. W., Tkatchenko, Alexandre, Truhlar, Donald G., Van Voorhis, Troy, Wesolowski, Tomasz A., Whaley, K. Birgitta, Woodcock, H. Lee, Zimmerman, Paul M., Faraji, Shirin, Gill, Peter M. W., Head-Gordon, Martin, Herbert, John M., and Krylov, Anna I.

Abstract

This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange–correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear–electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an “open teamware” model and an increasingly modular design.

Published
2021

6. A comparison of the ab initio calculated and experimental conformational energies of alkylcyclohexanes

Author

Freeman, Fillmore, Tsegai, Zufan M., Kasner, Marc L., and Hehre, Warren J.

Subjects
Chemistry -- Study and teaching, Cyclohexane -- Observations, Conformational analysis -- Usage, Molecules -- Models, Molecular orbitals -- Analysis, Mathematical software -- Usage, Chemistry, Education, Science and technology
Abstract

A comparison has been carried out on ab initio experimental and calculated conformational energies of alkylcyclohexanes. Conformations of cyclohexane and heterocycles are of importance for teaching stereochemistry and of interest theoretically, mechanistically, pharmacologically and for synthesis. Ab initio calculations on the six alkyl monosubstituted cyclohexanes and trimethylsilylcyclohexane give valid conformation information consistent with experimental observations.

Published
2000

7. Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements

Author

Francl, Michelle M, Pietro, William J, Hehre, Warren J, Gordon, Mark S, DeFrees, Douglas J, Pople, John A, and Binkley, J. Stephen

Subjects
chemistry, orbitals, calculated energies, stabilities, single bond, multiple bonds
Abstract

The 6-31 G* and 6-31 G·· basis sets previously introduced for first-row atoms have been extended through thesecond-row of the periodic table. Equilibrium geometries for one-heavy-atom hydrides calculated for the twobasissets and using Hartree-Fock wave functions are in good agreement both with each other and with theexperimental data. HF/6-31G· structures, obtained for two-heavy-atom hydrides and for a variety ofhypervalent second-row molecules, are also in excellent accord with experimental equilibrium geometries. Nolarge deviations between calculated and experimental single bond lengths have been noted, in contrast toprevious work on analogous first-row compounds, where limiting Hartree-Fock distances were in error by upto a tenth of an angstrom. Equilibrium geometries calculated at the HF /6-31 G level are consistently in betteragreement with the experimental data than are those previously obtained using the simple split-valance 3-21Gbasis set for both normal- and hypervalent compounds. Normal-mode vibrational frequencies derived from 6-31G· level calculations are consistently larger than the corresponding experimental values, typically by\0%-15%; they are of much more uniform quality than those obtained from the 3-21G basis set.Hydrogenation energies calculated for normal- and hypervalent compounds are in moderate accord withexperimental data, although in some instances large errors appear. Calculated energies relating to thestabilities of single and multiple bonds are in much better accord with the experimental energy differences.

Published
1982

8. Representation of electron densities. 1. Sphere fits to total electron density surfaces

Author

Francl, Michelle M, Hout, Robert F, and Hehre, Warren J

Subjects
Chemistry
Abstract

A method is detailed enabling fits to calculated total electron densities using spheres of adjustable radii centeredon the nuclear positions. Best atomic radii are obtained for a series of molecules with use of Hartree-Fock models. Minimalsplit-valence and polarization basis set results are compared. The dependency of atom size (in molecules) on the electronegativityof attached groups and on steric and strain conditions is examined, and a set of average radii for use in molecular modelsis proposed. Comparisons between calculated radii and atomic charges obtained from Mulliken population analyses suggestthat the latter method generally underestimates the population of hydrogen and overestimates the population of lithium andsodium.

Published
1984

12. The total synthesis of roquefortine C and a rationale for the thermodynamic stability of isoroquefortine C over roquefortine C

Author

Shangguan, Ning, Hehre, Warren J., Ohlinger, William S., Beavers, Mary Pat, and Joullie, Madeleine M.

Subjects
Histidine -- Chemical properties, Histidine -- Thermal properties, Molecular dynamics -- Analysis, Elimination reactions -- Analysis, Chemistry
Abstract

The first total synthesis of roquefortine C is obtained by implementing a novel elimination strategy to construct the thermodynamically unstable E-dehydrohistidine moiety. Molecular modeling studies have explained the instability of the roquefortine C structure when compared to that of isoroquefortine C.

Published
2008

15. Infrared spectra of matrix-isolated monomeric and dimeric hydrogen sulfide in solid O2.

Author

Woodbridge, Eric L., Tso, Tai-Ly, McGrath, Mark P., Hehre, Warren J., and Lee, Edward K. C.

Subjects
INFRARED spectra, HYDROGEN sulfide, MONOMERS, DIMERS, OXYGEN
Abstract

FTIR spectra of the matrix-isolated monomeric and complexed H2S in solid O2 at 13 K have been obtained at various matrix: solute ratios (M/S) in order to identify the ν3 absorption of the monomer. The ν1 absorption of the monomer was too weak to be seen at high dilutions, M/S∼4000 and 8000. The previous assignments of the monomer ν1 absorption in Ar and N2 are questioned. The satellite peaks appearing at low values of (M/S) are assigned to (H2S)2. The observed H-bonding dimer frequency, -50 cm-1 from v3, is comparable to the value calculated using second-order Mo\ller-Plesset perturbation theory. Frequencies calculated at the Hartree–Fock level for H2S dimer are essentially unchanged from those in the monomer. [ABSTRACT FROM AUTHOR]

Published
1986
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18. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Author

Shao, Yihan, primary, Gan, Zhengting, additional, Epifanovsky, Evgeny, additional, Gilbert, Andrew T.B., additional, Wormit, Michael, additional, Kussmann, Joerg, additional, Lange, Adrian W., additional, Behn, Andrew, additional, Deng, Jia, additional, Feng, Xintian, additional, Ghosh, Debashree, additional, Goldey, Matthew, additional, Horn, Paul R., additional, Jacobson, Leif D., additional, Kaliman, Ilya, additional, Khaliullin, Rustam Z., additional, Kuś, Tomasz, additional, Landau, Arie, additional, Liu, Jie, additional, Proynov, Emil I., additional, Rhee, Young Min, additional, Richard, Ryan M., additional, Rohrdanz, Mary A., additional, Steele, Ryan P., additional, Sundstrom, Eric J., additional, Woodcock, H. Lee, additional, Zimmerman, Paul M., additional, Zuev, Dmitry, additional, Albrecht, Ben, additional, Alguire, Ethan, additional, Austin, Brian, additional, Beran, Gregory J. O., additional, Bernard, Yves A., additional, Berquist, Eric, additional, Brandhorst, Kai, additional, Bravaya, Ksenia B., additional, Brown, Shawn T., additional, Casanova, David, additional, Chang, Chun-Min, additional, Chen, Yunqing, additional, Chien, Siu Hung, additional, Closser, Kristina D., additional, Crittenden, Deborah L., additional, Diedenhofen, Michael, additional, DiStasio, Robert A., additional, Do, Hainam, additional, Dutoi, Anthony D., additional, Edgar, Richard G., additional, Fatehi, Shervin, additional, Fusti-Molnar, Laszlo, additional, Ghysels, An, additional, Golubeva-Zadorozhnaya, Anna, additional, Gomes, Joseph, additional, Hanson-Heine, Magnus W.D., additional, Harbach, Philipp H.P., additional, Hauser, Andreas W., additional, Hohenstein, Edward G., additional, Holden, Zachary C., additional, Jagau, Thomas-C., additional, Ji, Hyunjun, additional, Kaduk, Benjamin, additional, Khistyaev, Kirill, additional, Kim, Jaehoon, additional, Kim, Jihan, additional, King, Rollin A., additional, Klunzinger, Phil, additional, Kosenkov, Dmytro, additional, Kowalczyk, Tim, additional, Krauter, Caroline M., additional, Lao, Ka Un, additional, Laurent, Adèle D., additional, Lawler, Keith V., additional, Levchenko, Sergey V., additional, Lin, Ching Yeh, additional, Liu, Fenglai, additional, Livshits, Ester, additional, Lochan, Rohini C., additional, Luenser, Arne, additional, Manohar, Prashant, additional, Manzer, Samuel F., additional, Mao, Shan-Ping, additional, Mardirossian, Narbe, additional, Marenich, Aleksandr V., additional, Maurer, Simon A., additional, Mayhall, Nicholas J., additional, Neuscamman, Eric, additional, Oana, C. Melania, additional, Olivares-Amaya, Roberto, additional, O’Neill, Darragh P., additional, Parkhill, John A., additional, Perrine, Trilisa M., additional, Peverati, Roberto, additional, Prociuk, Alexander, additional, Rehn, Dirk R., additional, Rosta, Edina, additional, Russ, Nicholas J., additional, Sharada, Shaama M., additional, Sharma, Sandeep, additional, Small, David W., additional, Sodt, Alexander, additional, Stein, Tamar, additional, Stück, David, additional, Su, Yu-Chuan, additional, Thom, Alex J.W., additional, Tsuchimochi, Takashi, additional, Vanovschi, Vitalii, additional, Vogt, Leslie, additional, Vydrov, Oleg, additional, Wang, Tao, additional, Watson, Mark A., additional, Wenzel, Jan, additional, White, Alec, additional, Williams, Christopher F., additional, Yang, Jun, additional, Yeganeh, Sina, additional, Yost, Shane R., additional, You, Zhi-Qiang, additional, Zhang, Igor Ying, additional, Zhang, Xing, additional, Zhao, Yan, additional, Brooks, Bernard R., additional, Chan, Garnet K.L., additional, Chipman, Daniel M., additional, Cramer, Christopher J., additional, Goddard, William A., additional, Gordon, Mark S., additional, Hehre, Warren J., additional, Klamt, Andreas, additional, Schaefer, Henry F., additional, Schmidt, Michael W., additional, Sherrill, C. David, additional, Truhlar, Donald G., additional, Warshel, Arieh, additional, Xu, Xin, additional, Aspuru-Guzik, Alán, additional, Baer, Roi, additional, Bell, Alexis T., additional, Besley, Nicholas A., additional, Chai, Jeng-Da, additional, Dreuw, Andreas, additional, Dunietz, Barry D., additional, Furlani, Thomas R., additional, Gwaltney, Steven R., additional, Hsu, Chao-Ping, additional, Jung, Yousung, additional, Kong, Jing, additional, Lambrecht, Daniel S., additional, Liang, WanZhen, additional, Ochsenfeld, Christian, additional, Rassolov, Vitaly A., additional, Slipchenko, Lyudmila V., additional, Subotnik, Joseph E., additional, Van Voorhis, Troy, additional, Herbert, John M., additional, Krylov, Anna I., additional, Gill, Peter M.W., additional, and Head-Gordon, Martin, additional

Published
2014
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22. Advances in methods and algorithms in a modern quantum chemistry program package

Author

Shao, Yihan, primary, Molnar, Laszlo Fusti, additional, Jung, Yousung, additional, Kussmann, Jörg, additional, Ochsenfeld, Christian, additional, Brown, Shawn T., additional, Gilbert, Andrew T.B., additional, Slipchenko, Lyudmila V., additional, Levchenko, Sergey V., additional, O’Neill, Darragh P., additional, DiStasio Jr, Robert A., additional, Lochan, Rohini C., additional, Wang, Tao, additional, Beran, Gregory J.O., additional, Besley, Nicholas A., additional, Herbert, John M., additional, Yeh Lin, Ching, additional, Van Voorhis, Troy, additional, Hung Chien, Siu, additional, Sodt, Alex, additional, Steele, Ryan P., additional, Rassolov, Vitaly A., additional, Maslen, Paul E., additional, Korambath, Prakashan P., additional, Adamson, Ross D., additional, Austin, Brian, additional, Baker, Jon, additional, Byrd, Edward F. C., additional, Dachsel, Holger, additional, Doerksen, Robert J., additional, Dreuw, Andreas, additional, Dunietz, Barry D., additional, Dutoi, Anthony D., additional, Furlani, Thomas R., additional, Gwaltney, Steven R., additional, Heyden, Andreas, additional, Hirata, So, additional, Hsu, Chao-Ping, additional, Kedziora, Gary, additional, Khalliulin, Rustam Z., additional, Klunzinger, Phil, additional, Lee, Aaron M., additional, Lee, Michael S., additional, Liang, WanZhen, additional, Lotan, Itay, additional, Nair, Nikhil, additional, Peters, Baron, additional, Proynov, Emil I., additional, Pieniazek, Piotr A., additional, Min Rhee, Young, additional, Ritchie, Jim, additional, Rosta, Edina, additional, David Sherrill, C., additional, Simmonett, Andrew C., additional, Subotnik, Joseph E., additional, Lee Woodcock III, H., additional, Zhang, Weimin, additional, Bell, Alexis T., additional, Chakraborty, Arup K., additional, Chipman, Daniel M., additional, Keil, Frerich J., additional, Warshel, Arieh, additional, Hehre, Warren J., additional, Schaefer III, Henry F., additional, Kong, Jing, additional, Krylov, Anna I., additional, Gill, Peter M. W., additional, and Head-Gordon, Martin, additional

Published
2006
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34. The Total Synthesis of Roquefortine C and a Rationale for the Thermodynamic Stability of Isoroquefortine C over Roquefortine C.

Author

Ning Shangguan, Hehre, Warren J., Ohlinger, William S., Beavers, Mary Pat, and Joullié, Madeleine M.

Subjects
*MICROBIOLOGICAL synthesis, *MYCOTOXINS, *MOLECULAR structure, *MOLECULAR models, *THERMODYNAMICS
Abstract

The first total synthesis of roquefortine C is achieved by implementation of a novel elimination strategy to construct the thermodynamically unstable E-dehydrohistidine moiety. Molecular modeling studies are presented which explain the instability of the roquefortine C structure compared to that of isoroquefortine C. [ABSTRACT FROM AUTHOR]

Published
2008
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49. Molecular orbital study of the conformational energies (−ΔG° or Avalues) of 2‐alkyltetrahydro‐2H‐thiopyrans (tetrahydrothiopyrans, thiacyclohexanes, thianes)

Author

Freeman, Fillmore, Phornvoranunt, Anna, and Hehre, Warren J.

Abstract

Ab initio6–31G* and MP2/6–31G*// 6–31G* methods and density functional (pBPDN**) theory were used to calculate the geometries and relative energies of the chair, boat, and twist‐boat conformations of tetrahydro‐2H‐thiopyrans (tetrahydrothiopyrans, thiacyclohexanes, thianes). The chair conformation of thiacyclohexane is 5.3 and 8.0 kcal mol−1, respectively, (1 kcal = 4.184 kJ) more stable than the twist‐boat and boat structures at the MP2/6–31G*// 6‐31G* level. Ab initiomethods were used to calculate the relative energies of the rotamers in the chair conformations of 2‐alkylthiacyclohexanes (CH3, C2H5, i‐C3H7, t‐C4H9, neo‐C5H11, SiMe3). The MP2/6–31G*// 6–31G* conformational energies (−ΔG° or Avalues, kcal mol−1) of the 2‐alkylthiacyclohexanes (Me = 1.00; Et = 1.16; i‐Pr = 1.02; t‐Bu = 3.56; neo‐Pent = 1.04; SiMe3= 2.05) are smaller than those calculated for the corresponding alkylcyclohexanes and 4‐alkylthiacyclohexanes. Plots of the calculated conformational energies (−ΔG°) for the 2‐alkylthiacyclohexanes versus the calculated conformational energies for the corresponding alkylcyclohexanes are linear (slope = 0.680 and r= 0.983 for 6–31G* and slope = 0.667 and r= 0.989 for MP2/6–31G*// 6–31G*). The C(2)—S(1) bond lengths are in the range 1.827–1.840 Å and the C(6)—S(1) bond lengths are in the range 1.815–1.819 Å. With the exception of the axial 2‐t‐Bu substituent (103.0°), the C—S—C angles vary from 98.6° to 100.4°. The S(1)—C(2)—C(7) angle in the most stable axial conformer is larger that the corresponding angle in its most stable equatorial conformer. Copyright © 1999 John Wiley & Sons, Ltd.

Published
1999
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50. Abinitio study of secondary isotope effects on molecular structure

Author

Bartell, L. S., Fitzwater, Susan, and Hehre, Warren J.

Abstract

An abinitio calculation of a secondary isotope effect on a bond length has been carried out for the first time. Single determinant molecular orbital computations indicate that the mean C–C bond length at 0 °K is longer in C2H6 than in C2D6 by 0.0015 A˚. A comparison with model calculations supports a steric interpretation in which H atoms act as if they are bulkier than D atoms owing to their larger bending amplitudes of vibration.

Published
1975

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