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The Unitary Group Adapted State-Specific Multi-Reference Perturbation Theory (UGA-SSMRPT2) developed by Mukherjee et al [J. Comput. Chem. 2015, 36, 670] has successfully realized the goal of studying bond dissociation in a numerically stable, spin-pr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a90557a3418daf7f2c5927d4174deb4f
http://arxiv.org/abs/2010.11471
http://arxiv.org/abs/2010.11471