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Vibrational multi-reference methods: VMCSCF, VMRCI

A suite of vibrational multi-reference methods is available now. Modals can be optimized at the VMCSCF level [S. Heislbetz and G. Rauhut, J. Chem. Phys. 132, 124102 (2012)] and correlation effects can be accounted for either variationally (VMRCI [F. Pfeiffer and G. Rauhut, J. Chem. Phys. 140, 064110 (2014)].



molpro@molpro.net 2017-12-14