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Developments in the calculation of electronic wavefunctions for molecules: MCSCF, CI, and numerical SCF for molecules

โœ Scribed by Juergen Hinze; Fak. F. Chemie


Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
909 KB
Volume
20
Category
Article
ISSN
0020-7608

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๐Ÿ“œ SIMILAR VOLUMES


Calculation of the hyperfine splitting c
โœ Kent W. Richman; Zhong-guo Shi; E.A. McCullough Jr. ๐Ÿ“‚ Article ๐Ÿ“… 1987 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 675 KB

Isotropic and anisotropic hypertlne splitting constants have been calculated for the \*2 states of BeH, MgH, CN, and CP. All wavefunctions were calculated numerically using our partial-wave procedure. Spin polarization has been introduced with selected single excitations from the restricted Hartree-

Modifications of virtual orbitals in the
โœ J. Wasilewski; S. Zelek; Malgorzata Wierzbowska ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 762 KB

The efficiency of modified virtual orbitals (MVO) of ionic type and of approximate orthogonalized natural orbitals (ONO) in the CI-SD calculations was studied for 0, and SO, molecules and compared with the commonly used canonical virtual orbitals (CVOs). The systems studied represent a class of elec

Correlation coefficients for electronic
โœ Werner A. Bingel ๐Ÿ“‚ Article ๐Ÿ“… 1970 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 226 KB

The connection between the correlation coefficients previously discussed by Kutzelnigg. de1 Re and Berthier and the correlation factors introduced by McWeeny is determined. The correlation coefficients are then discussed for some special cases. It is show that for atoms in S-states the angular corre