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A new functional for variational calculation of atomic and molecular second-order correlation energies

โœ Scribed by Krzystof Szalewicz; Bogumil Jeziorski; Hendrik J. Monkhorst; John G. Zabolitzky

Publisher
Elsevier Science
Year
1982
Tongue
English
Weight
257 KB
Volume
91
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

Second-order correlation energies for atoms and molecules are calculated wth a novel vm~ond functional that 1s

closely related to the one used before but neglects the most rlmc-consuming terms Consequently much Luger basis sets could be used Results for He, Be, Hz and LiH obtained wth an cxphc~tly correlated gaussian gcmmal bxw arc better thrn the best pubbshed results by 0.32,0.06,3.3, and 6.2% and arc esumatrd to be accurate to wthm a fraction of 1%.

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