94 results on '"Koch, Henrik"'
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2. Communication: Non-adiabatic derivative coupling elements for the coupled cluster singles and doubles model
3. Efficient implementation of molecular CCSD gradients with Cholesky-decomposed electron repulsion integrals
4. On the characteristic features of ionization in QED environments
5. Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks
6. Intermolecular interactions in optical cavities: An ab initio QED study
7. Accelerated multimodel Newton-type algorithms for faster convergence of ground and excited state coupled cluster equations
8. e T 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods
9. Spin adapted implementation of EOM-CCSD for triplet excited states: Probing intersystem crossings of acetylacetone at the carbon and oxygen K-edges
10. An efficient algorithm for Cholesky decomposition of electron repulsion integrals
11. A theoretical and experimental benchmark study of core-excited states in nitrogen
12. Crossing conditions in coupled cluster theory
13. Correlated natural transition orbitals for core excitation energies in multilevel coupled cluster models
14. Erratum: “Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework” [J. Chem. Phys. 143, 181103 (2015)]
15. The multilevel CC3 coupled cluster model
16. Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework
17. A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule
18. Multi-level coupled cluster theory
19. Cholesky decomposition-based definition of atomic subsystems in electronic structure calculations
20. Method specific Cholesky decomposition: Coulomb and exchange energies
21. Accurate ab initio density fitting for multiconfigurational self-consistent field methods
22. Basis set limits of the second order Møller-Plesset correlation energies of water, methane, acetylene, ethylene, and benzene
23. Fast noniterative orbital localization for large molecules
24. Ab initio potential-energy surface and rovibrational states of the HCN–HCl complex
25. Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using Cholesky decompositions
26. Computational and experimental investigation of intermolecular states and forces in the benzene–helium van der Waals complex
27. Benzene–argon triplet intermolecular potential energy surface
28. Reduced scaling in electronic structure calculations using Cholesky decompositions
29. Theoretical absorption spectrum of the Ar–CO van der Waals complex
30. Coupled cluster calculations of the vertical excitation energies of tetracyanoethylene
31. Study of the benzene⋅N2 intermolecular potential-energy surface
32. Rovibrational structure of the Ar–CO complex based on a novel three-dimensional ab initio potential
33. The effect of intermolecular interactions on the electric properties of helium and argon. III. Quantum statistical calculations of the dielectric second virial coefficients
34. Implementation of electronic ground states and singlet and triplet excitation energies in coupled cluster theory with approximate triples corrections
35. The helium–, neon–, and argon–cyclopropane van der Waals complexes: Ab initio ground state intermolecular potential energy surfaces and intermolecular dynamics
36. Gauge invariant coupled cluster response theory using optimized nonorthogonal orbitals
37. Coupled-cluster calculations on ferrocene and its protonated derivatives: Towards the final word on the mechanism of protonation of ferrocene?
38. Size-intensive decomposition of orbital energy denominators
39. Atomic integral driven second order polarization propagator calculations of the excitation spectra of naphthalene and anthracene
40. Theoretical electronic absorption and natural circular dichroism spectra of (−)-trans-cyclooctene
41. The effect of intermolecular interactions on the electric properties of helium and argon. I. Ab initio calculation of the interaction induced polarizability and hyperpolarizability in He2 and Ar2
42. The effect of intermolecular interactions on the electric properties of helium and argon. II. The dielectric, refractivity, Kerr, and hyperpolarizability second virial coefficients
43. Benzene-argon S1 intermolecular potential energy surface
44. Ground state benzene–argon intermolecular potential energy surface
45. Accurate intermolecular ground state potential of the Ar–N2 complex
46. Gauge invariant coupled cluster response theory
47. Coupled cluster response calculation of natural chiroptical spectra
48. Ab initiocalculation of the frequency-dependent interaction induced hyperpolarizability of Ar2
49. Accurate ab initio rovibronic spectrum of the X 1Σg+ and B 1Σu+ states in Ar2
50. Comment on “Response to ‘Comment on “Frequency-dependent equation-of-motion coupled cluster hyperpolarizabilities: Resolution of the discrepancy between theory and experiment for HF?” ’ ” [J. Chem. Phys. 109, 9201 (1998)]
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