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Ab-initio SCF calculations by a generalized coupling operator method

✍ Scribed by Yasuyuki Ishikawa

Publisher: Elsevier Science
Year: 1976
Tongue: English
Weight: 501 KB
Volume: 37
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(76)85047-6

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✦ Synopsis

A gcneratizzd coupling operator proposed by Hirao and Nakatsuji has been modified to a form convenient for abinitio SCF ealctitions on polyatomic rnolcculcs t&icing into account the fact that the hermitenn conditions for Lqronge multipliers among closed-shell orbitals is automaticaHy fulfilled. The modified operator has been applied in computing the energy.

of the ground state and the lower singlet and triplet excited states of the water molecule and compared with SCF results previously reported.

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