화학공학소재연구정보센터
Chemical Physics Letters, Vol.443, No.4-6, 389-397, 2007
Modification for spin-adapted version of configuration interaction singles with perturbative doubles
We propose a couple of modifications for the spin-adapted version of configuration interaction singles with perturbative doubles, originated by Head-Gordon et at. as CIS(D). A partial renormalization technique is first introduced for the T-2 doubles operator of second-order Moller-Plesset perturbation (MP2) theory. Second, an extra correction from the T, singles operator is taken into account. The combined modifications can be abbreviated as PR-CIS(Ds) (partially renormalized variant of configuration interaction singles with perturbative doubles and extra singles). A series of calculations with a benchmark set of molecules are performed for both singlet and triplet excited states. Through these tests, it is observed that favorable improvements are obtainable by the proposed modifications for low-lying valence states. (c) 2007 Elsevier B.V. All rights reserved.