ISSN:
0192-8651
Keywords:
generator coordinate Hartree-Fock method
;
adapted Gaussian basis sets
;
total energy
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
We have applied a discretized version of the generator coordinate Hartree-Fock method to generate adapted Gaussian basis sets for atoms Cs (Z=55) to Lr (Z=103). Our Hartree-Fock total energy results, for all atoms studied, are better than the corresponding Hartree-Fock energy results attained with previous Gaussian basis sets. For the atoms Cs to Lr we have obtained an energy value within the accuracy of 10-4 to 10-3 hartree when compared with the corresponding numerical Hartree-Fock total energy results. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 858-865, 1998
Additional Material:
3 Tab.
Type of Medium:
Electronic Resource
