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Equation for the energy of alternant molecular orbitals for alternant molecules with heteroatoms

✍ Scribed by N. N. Tyutyulkov; I. I. Petkov; I. P. Bangov

Book ID
112363904
Publisher
Springer
Year
1976
Tongue
English
Weight
168 KB
Volume
10
Category
Article
ISSN
0040-5760

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πŸ“œ SIMILAR VOLUMES

A generalized formula for the energies o
A generalized formula for the energies of alternant molecular orbitals. I. Homonuclear molecules
✍ N. N. Tyutyulkov πŸ“‚ Article πŸ“… 1975 πŸ› John Wiley and Sons 🌐 English βš– 260 KB

## Abstract Using the method of alternant molecular orbitals (AMO) it is shown that the energies of AMO's (__E__~__k__~), for any alternant homonuclear molecule having a singlet ground state, are connected with the energies of the MO's (__e__~__k__~) obtained by the conventional Hartree–Fock (HF) m

Extended floating spherical Gaussian bas
Extended floating spherical Gaussian basis sets for molecules. Alternative correlating orbitals for molecular energy calculations
✍ Ludwik Adamowicz; Rodney J. Bartlett πŸ“‚ Article πŸ“… 1984 πŸ› Elsevier Science 🌐 English βš– 398 KB

A procedure previousiy described for representin: Iarge basis SCFresultsin rerms of a smalicr floating spherical Gaussian orbital (FSGO) basis set is generalized IO apply to the virrual orbit& from 111~ SCF calculation. This provides 3 rnc~hod for systematically reducing the dimensions of the virtua