48 results on '"Helgaker, Trygve"'
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2. Explicitly-correlated non-born-oppenheimer calculations of the HD molecule in a strong magnetic field
3. Calculation of the two-electron Darwin term using explicitly correlated wave functions
4. Spin flipping in ring-coupled-cluster-doubles theory
5. The geminal basis in explicitly correlated wave functions
6. The quantum-chemical calculation of NMR indirect spin–spin coupling constants
7. Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) of push–pull phenylpolyenes in solution
8. Choice of exchange-correlation functional for computing NMR indirect spin–spin coupling constants
9. Linear response at the 4-component relativistic density-functional level: application to the frequency-dependent dipole polarizability of Hg, AuH and PtH 2
10. The NMR indirect nuclear spin–spin coupling constants for some small rigid hydrocarbons: molecular equilibrium values and vibrational corrections
11. Computation of two-electron Gaussian integrals for wave functions including the correlation factor r12exp(− γr122)
12. Basis-set convergence of the two-electron Darwin term
13. Basis-set convergence of the energy in molecular Hartree–Fock calculations
14. Molecular polarizabilities and magnetizabilities
15. GIAO shielding constants and indirect spin–spin coupling constants: performance of density functional methods
16. Density functional theory calculation of electronic circular dichroism using London orbitals
17. Calculations of two-photon absorption cross sections by means of density-functional theory
18. Calculations of hydrogen-bond-transmitted indirect nuclear spin–spin couplings: a comparison of density-functional and ab initio methods
19. Sternheimer shieldings and EFG polarizabilities: a density-functional theory study
20. Coupled-cluster connected-quadruples corrections to atomization energies
21. Parity-violating interaction in H 2O 2 calculated from density-functional theory
22. Optical rotation studied by density-functional and coupled-cluster methods
23. Large scale random phase calculations for direct self-consistent field wavefunctions
24. Higher molecular-deformation derivatives of the configuration-interaction energy
25. Cotton-Mouton effect and shielding polarizabilities of ethylene: An MCSCF study
26. Accurate magnetizabilities of the isoelectronic series BeH −, BH, and CH +. The MCSCF-GIAO approach
27. Mechanisms, energetics and dynamics of a key reaction sequence during the decomposition of nitromethane: HNO + HNO → N 2O + H 2O
28. The Vegard-Kaplan band and the phosphorescent decay of N 2
29. The magnetic hyperpolarizability anisotropy of the neon atom
30. MCSCF calculations of nitrogen NMR shielding constants using London atomic orbitals
31. An ab initio nuclear magnetic resonance spectrum of vinyllithium
32. A direct atomic orbital driven implementation of the coupled cluster singles and doubles (CCSD) model
33. Theoretical calculations of the magnetizability of some small fluorine-containing molecules using London atomic orbitals
34. MCSCF calculations of Verdet constants
35. Integration of the classical equations of motion on ab initio molecular potential energy surfaces using gradients and Hessians: application to translational energy release upon fragmentation
36. Accurate calculations of the dynamic dipole polarizability of N 2. A multiconfigurational linear response study using restricted active space (RAS) wavefunctions
37. Basis set considerations for the calculation of gradients in the lcao formalism
38. Vibrationally averaged magnetizabilities and rotational g tensors of the water molecule
39. Basis-set convergence in correlated calculations on Ne, N 2, and H 2O
40. The magnetizability, rotational g tensor, and quadrupole moment of PF 3 revisited
41. The Hartree–Fock magnetizability of C 60
42. CCSDT calculations of molecular equilibrium geometries
43. The magnetizability anisotropy and rotational g factor of deuterium hydride and the deuterium molecule
44. Integral direct calculation of CC2 excitation energies: singlet excited states of benzene
45. A numerically stable orbital connection for the calculation of analytical Hessians using perturbation-dependent basis sets
46. NMR properties of N 3−. A comparison of theory and experiment
47. Long-range effects of interatomic interactions on NMR shielding constants
48. Magnetizability and nuclear shielding constants of solvated water
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