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Analytical second derivatives for effective core potentials

✍ Scribed by Jürgen Breidung; Walter Thiel; Andrew Komornicki

Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
477 KB
Volume
153
Category
Article
ISSN
0009-2614

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✦ Synopsis

Analytical first and second derivatives for effective core potentials are reported. The computational implementation of the dcrivativc formulas makes use of new integral routines which take advantage of the shell concept. Test calculations for H,SnBr and F,AsS demonstrate the efficiency of the analytical determination of harmonic force fields using effective core potentials. The speclroscupic constants of the unknown molecule F,AsS are predicted.

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