Chattopadhyay, Sudip ; Chaudhuri, Rajat K. ; Mahapatra, Uttam Sinha (2008) Application of improved virtual orbital based multireference methods to N2, LiF, and C4H6 systems The Journal of Chemical Physics, 129 (24). p. 244108. ISSN 0021-9606
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Official URL: http://doi.org/10.1063/1.3046454
Related URL: http://dx.doi.org/10.1063/1.3046454
Abstract
The improved virtual orbital (IVO) complete active space configuration interaction (CASCI) based multiconfigurational quasidegenerate perturbation theory (MCQDPT) and its single-root version (termed as MRMPPT) are applied to assess the efficacy and the reliability of these two methods. Applications involve the ground and/or excited state potential energy curves (PECs) of N2, LiF, and C4H6 (butadiene) molecules, systems that are sufficiently complex to assess the applicability of these methods. The ionic-neutral curve crossing involving the lowest two
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to AIP Publishing LLC |
| ID Code: | 134333 |
| Deposited On: | 06 Jan 2023 05:04 |
| Last Modified: | 06 Jan 2023 05:04 |
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