ISSN:
0192-8651
Schlagwort(e):
reference program
;
molecular calculations
;
Slater-type orbitals
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
,
Informatik
Notizen:
A program for computing all the integrals appearing in molecular calculation with Slater-type orbitals is reported. The program is mainly intended as a reference for testing and comparing other algorithms and techniques. An analysis of the performance of the program is presented, paying special attention to the computational cost and the accuracy of the results. Results are also compared with others obtained with Gaussian basis sets of similar quality. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1284-1293, 1998
Zusätzliches Material:
1 Ill.
Materialart:
Digitale Medien
Permalink