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Relativistic state‐specific multireference perturbation theory incorporating improved virtual orbitals: Application to the ground state single‐bond dissociation |
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| Authors: | Anirban Ghosh Rajat K Chaudhuri Sudip Chattopadhyay Uttam Sinha Mahapatra |
| Institution: | 1. Department of Chemistry, Indian Institute of Engineering Science and Technology, Shibpur, Howrah, India;2. Theory Group, Indian Institute of Astrophysics, Bangalore, India;3. Department of Physics, Maulana Azad College, Kolkata, India |
| Abstract: | |
| Keywords: | four‐component relativistic spinors SSMRPT IVO‐CASCI diatomic halogens alkali dimers full dissociation energy curves spectroscopic constants |