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Program for the calculation of excited states of molecules by the method of configurational interactions

โœ Scribed by V. A. Kupriyevich

Book ID
112482139
Publisher
Springer
Year
1968
Tongue
English
Weight
75 KB
Volume
2
Category
Article
ISSN
0040-5760

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๐Ÿ“œ SIMILAR VOLUMES

Density functional calculations with con
Density functional calculations with configuration interaction for the excited states of molecules
โœ Stefan Grimme ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 710 KB

Configuration interaction (CI) calculations restricted to single excitations with respect to a closed-shell ground state determinant have been performed using modified CI-Hamiltonian matrix elements. Shifted molecular-orbital (MO) eigenvalues from Kohn-Sham density functional theory (DVI') are used

Iterative calculation by perturbation of
Iterative calculation by perturbation of the configuration interaction for fundamental state and first excited states of MgO
โœ B. Huron; P. Rancurel ๐Ÿ“‚ Article ๐Ÿ“… 1972 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 544 KB

For the lowest energy 5t;ltes of tite hi@ molecule, zero-order nlulriconf~~~r3tiOn~ Wavefunctions are corisrrtlcted by sn iterative process, the remaining configuration interaction being treated by ;I Rayleigh-Schrijdinger second-order perturbation. The c&Mated energies compare welt with the experi

On the calculation of the excited states
On the calculation of the excited states of small molecules
โœ Melvyn H. Wood ๐Ÿ“‚ Article ๐Ÿ“… 1974 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 549 KB

The excited states of CO, 1120 and NH; have been c&Wed by the singly excjted canfipuration interaction method using two large basis sets, one of which contained diffuse functions in order to dcscrldi Rydberg states-Results are found to be in good agreement with experiment for both excitation energie