Improvements on the MRCISD program

Authors
Gan, ZT Su, KH Wang, YB Wen, ZY
Citation
Zt. Gan et al., Improvements on the MRCISD program, ACT CHIM S, 58(11), 2000, pp. 1471-1475
Citations number
18
Categorie Soggetti
Chemistry
Journal title
ACTA CHIMICA SINICA
ISSN journal
05677351 → ACNP
Volume
58
Issue
11
Year of publication
2000
Pages
1471 - 1475
Database
ISI
SICI code
0567-7351(2000)58:11<1471:IOTMP>2.0.ZU;2-I
Abstract
An improved MRCISD program is reported in this paper. A series of comparabl e calculations aas performed to test the functions and efficiency of the ne w code with respect to CISD in the Gaussian 94W and 98W programs. Several l arge - scale CI calculations on PC including Id configuration functions and the approximate CI methods were also reported.