State specific multireference Møller–Plesset perturbation theory: A few applications to ground, excited and ionized states
✍ Scribed by Sudip Chattopadhyay; Uttam Sinha Mahapatra; Rajat K. Chaudhuri
- Book ID
- 113533054
- Publisher
- Elsevier Science
- Year
- 2012
- Tongue
- English
- Weight
- 428 KB
- Volume
- 401
- Category
- Article
- ISSN
- 0301-0104
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The complete active space spin-free state-specific multireference Møller-Plesset perturbation theory (SS-MRMPPT) based on the Rayleigh-Schrödinger expansion has proved to be very successful in describing electronic states of model and real molecular systems with predictive accuracy. The SS-MRMPPT me
The state-specific self-consistent dressing of a multireference C! matrix and a simplified scheme of MRCEPA(0) type are tested on a series of benchmark problems (H a, H20, CH~). The method is demonstrated to be strictly separable provided that the reference space is separable (i.e. it contains all p