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Møller-plesset calculations taking care of the correlation CUSP

✍ Scribed by Wim Klopper; Werner Kutzelnigg

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
383 KB
Volume
134
Category
Article
ISSN
0009-2614

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✦ Synopsis

Moller-Plesset calculations to second order have been carried out on the ten-electron systems Ne, HF and HZ0 with a new functional, including r,*-dependent pair correlation functions, which takes care of the correlation cusp. The calculated secondorder pair energies are accurate to within a few millihartree in comparison with the estimated exact values. In particular, secondorder energies of 384.2,380.1 and 362.9 mE,, have been obtained for Ne, HF and Hz0 respectively.

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