76 results on '"Klopper, Wim"'
Search Results
2. Natural virtual orbitals for the GW method in the random-phase approximation and beyond
3. Approaching the basis-set limit of the dRPA correlation energy with explicitly correlated and projector augmented-wave methods
4. Molecular dynamics of linear molecules in strong magnetic fields
5. Molecular point groups and symmetry in external magnetic fields
6. The first microsolvation step for furans: New experiments and benchmarking strategies
7. Erratum: “GW quasiparticle energies of atoms in strong magnetic fields” [J. Chem. Phys. 150, 214112 (2019)]
8. GW quasiparticle energies of atoms in strong magnetic fields
9. Ionized, electron-attached, and excited states of molecular systems with spin–orbit coupling: Two-component GW and Bethe–Salpeter implementations
10. The extended explicitly-correlated second-order approximate coupled-cluster singles and doubles ansatz suitable for response theory
11. Bethe–Salpeter correlation energies of atoms and molecules
12. Communication: A hybrid Bethe–Salpeter/time-dependent density-functional-theory approach for excitation energies
13. Erratum: “Communication: Symmetry-adapted perturbation theory with intermolecular induction and dispersion energies from the Bethe–Salpeter equation” [J. Chem. Phys. 147, 181101 (2017)]
14. The furan microsolvation blind challenge for quantum chemical methods: First steps
15. Communication: Symmetry-adapted perturbation theory with intermolecular induction and dispersion energies from the Bethe–Salpeter equation
16. Accurate dissociation energies of two isomers of the 1-naphthol⋅cyclopropane complex
17. Communication: A simplified coupled-cluster Lagrangian for polarizable embedding
18. Explicitly correlated ring-coupled-cluster-doubles theory
19. Description of spin–orbit coupling in excited states with two-component methods based on approximate coupled-cluster theory
20. Communication: Two-component ring-coupled-cluster computation of the correlation energy in the random-phase approximation
21. Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space
22. Communication: Extension of a universal explicit electron correlation correction to general complete active spaces
23. Communication: Explicitly-correlated second-order correction to the correlation energy in the random-phase approximation
24. New accurate reference energies for the G2/97 test set
25. Scalar relativistic explicitly correlated R12 methods
26. Automated incremental scheme for explicitly correlated methods
27. Second-order electron-correlation and self-consistent spin-orbit treatment of heavy molecules at the basis-set limit
28. Low-lying absorption and emission spectra of pyrene, 1,6-dithiapyrene, and tetrathiafulvalene: A comparison between ab initio and time-dependent density functional methods
29. Non-IPR C60 solids
30. Heat of formation of the HOSO2 radical from accurate quantum chemical calculations
31. Low energy hydrogenation products of extended π systems CnH2x: A density functional theory search strategy, benchmarked against CCSD(T), and applied to C60
32. Photoelectron spectrum of valence anions of uracil and first-principles calculations of excess electron binding energies
33. The weak orthogonality functional in explicitly correlated pair theories
34. Coupled-cluster and explicitly correlated perturbation-theory calculations of the uracil anion
35. A comparison of linear and nonlinear correlation factors for basis set limit Møller-Plesset second order binding energies and structures of He2, Be2, and Ne2
36. Extensions of r12 corrections to CC2-R12 for excited states
37. Accurate computational determination of the binding energy of the SO3∙H2O complex
38. Basis-set extrapolation techniques for the accurate calculation of molecular equilibrium geometries using coupled-cluster theory
39. A second-quantization framework for the unified treatment of relativistic and nonrelativistic molecular perturbations by response theory
40. Coupled-cluster response theory with linear-r12 corrections: The CC2-R12 model for excitation energies
41. Frequency-dependent hyperpolarizabilities of the Ne, Ar, and Kr atoms using the approximate coupled cluster triples model CC3
42. New correlation factors for explicitly correlated electronic wave functions
43. Analytic calculation of first-order molecular properties at the explicitly correlated second-order Møller–Plesset level: Basis-set limits for the molecular quadrupole moments of BH and HF
44. Coupled-cluster theory with simplified linear-r12 corrections: The CCSD(R12) model
45. A closed-shell coupled-cluster treatment of the Breit–Pauli first-order relativistic energy correction
46. A hybrid scheme for the resolution-of-the-identity approximation in second-order Møller–Plesset linear-r12 perturbation theory
47. Accuracy of spectroscopic constants of diatomic molecules from ab initio calculations
48. Erratum: “The accuracy of atomization energies from explicitly correlated coupled-cluster calculations” [J. Chem. Phys. 115, 2022 (2001)]
49. Explicitly correlated second-order Møller–Plesset methods with auxiliary basis sets
50. Direct perturbation theory of magnetic properties and relativistic corrections for the point nuclear and Gaussian nuclear models
Catalog
Books, media, physical & digital resources
Discovery Service for Jio Institute Digital Library
For full access to our library's resources, please sign in.