Electronic Resource
Springer
Theoretical chemistry accounts
73 (1988), S. 383-391
ISSN:
1432-2234
Keywords:
Alternant molecular orbital method
;
Paired orbital method
;
Electron correlation
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The energy expression and its derivatives have been derived in the paired orbital (PO) method. Several relations have been derived for the values of the basic functions at the Hartree-Fock limit. These relations permit to draw conclusions about the behavior of the energy expression as a function of the nonlinear parameters around this limit point and it shows that one can expect an improvement in energy as compared to the Hartree-Fock value using the nonlinear parameters as variational parameters.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00527742
| Library |
Location |
Call Number |
Volume/Issue/Year |
Availability |
