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State-specific multireference Møller—Plesset perturbation treatment for singlet and triplet excited states, ionized states and electron attached states of H2O

✍ Scribed by K. Hirao


Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
578 KB
Volume
201
Category
Article
ISSN
0009-2614

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✍ Hiroshi Nakatsuji; Kimihiko Hirao; Yoshihiro Mizukami 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 275 KB

The accuracy of the SAC-Cl (symmetry-adapted-cluster configuration-interaction) method is examined for the singlet and triplet excited states of Hz0 by comparison with the full-Cl results for the [4s2p] basis set. The SAC-C1 results for the excitation energy agree with the full-Cl results to within