Simple basis sets for molecular wavefunctions containing atoms from Z = 2 to Z = 54
- Caria Roetti
- Enrico Clementi
- 2003
- The Journal of Chemical Physics
Publications
954 results at The Journal of Chemical Physics
Self-consistent phonon calculation of the β phase and the α-β transition in solid nitrogen
- J.C. Raich
- N.S. Gillis
- et al.
- 2003
- The Journal of Chemical Physics
Molecular properties of excited electronic states: The ã 3A″ and à 1A″ states of formaldehyde
- Barbara J. Garrison
- Henry F. Schaefer III
- et al.
- 2003
- The Journal of Chemical Physics
Study of the structure of molecular complexes. VII. Effect of correlation energy corrections to the Hartree-Fock water-water potential on Monte Carlo simulations of liquid water
- H. Kistenmacher
- H. Popkie
- et al.
- 2003
- The Journal of Chemical Physics
Study of the electronic structure of molecules. XXI. Correlation energy corrections as a functional of the Hartree-Fock density and its application to the hydrides of the second row atoms
- George C. Lie
- Enrico Clementi
- 2003
- The Journal of Chemical Physics
Study of the structure of molecular complexes. VIII. Small clusters of water molecules surrounding Li+, Na+, K+, F-, and Cl- ions
- H. Kistenmacher
- H. Popkie
- et al.
- 2003
- The Journal of Chemical Physics
Study of the structure of molecular complexes. VI. Dimers and small clusters of water molecules in the Hartree-Fock approximation
- H. Kistenmacher
- G.C. Lie
- et al.
- 2003
- The Journal of Chemical Physics
Multiplescattering method based on overlapping atomic spheres with application to the TCNQ molecule
- Frank Herman
- Arthur R. Williams
- et al.
- 2003
- The Journal of Chemical Physics
Study of the theoretical dipole moment function and infrared transition matrix for the X1S+ state of the HF molecule
- George C. Lie
- 2003
- The Journal of Chemical Physics
Surface structure and surface tension: Perturbation theory and Monte Carlo calculation
- Jong K. Lee
- J.A. Barker
- et al.
- 2003
- The Journal of Chemical Physics