| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5374338 | Chemical Physics | 2012 | 12 Pages |
Abstract
âºSpin-free SS-MRPT method is employed for ground or excited/ionized states. ⺠SS-MRPT is formally elegant and cost/accuracy ratio of the method is impressive. ⺠We have computed PES, optimized geometries and ionization/excitation energies. ⺠We found that it is effective when the states of interest acquire SR or MR characters. ⺠Our results can meaningfully be compared with other established theoretical estimates.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Sudip Chattopadhyay, Uttam Sinha Mahapatra, Rajat K. Chaudhuri,