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Optimization of RI-MP2 Auxiliary Basis Functions for 6-31G** and 6-311G** Basis Sets for First-, Second-, and Third-Row Elements

โœ Scribed by Tanaka, Masato; Katouda, Michio; Nagase, Shigeru


Book ID
121258054
Publisher
John Wiley and Sons
Year
2013
Tongue
English
Weight
560 KB
Volume
34
Category
Article
ISSN
0192-8651

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๐Ÿ“œ SIMILAR VOLUMES


Comparison between 6-31 + bond functions
โœ P. Mach; O. Kysel ๐Ÿ“‚ Article ๐Ÿ“… 1985 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 354 KB

A basis set with bond functions (6-31G + BF) has been tested for its applicability to calculation of dissociation energies of single and multiple bonds by Moeller-Plesset perturbation theory at the second and third orders. Results have been compared with those calculated in the 6-31G\* basis set. Th