ISSN:
0040-5744
Keywords:
Key words: Geometry optimization
;
FCI
;
MRD-CI
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary. Full configuration interaction (FCI) geometry optimizations have been performed for the X3B1, a1A1, b1B1 and c1A1 electronic states of CH2, the X2B1 and A2A1 electronic states of NH2 and the X1A′ 1 electronic state of BH3 using a DZP basis set. The results are compared with those obtained using the MRD-CI method at different levels of theoretical treatment. The agreement between the geometrical parameters optimized with the FCI and MRD-CI methods is very good.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01114851
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