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Ab Initio Multiple Spawning Dynamics

The AIMS module implements the Ab Initio Multiple Spawning method to perform dynamics calculations on multiple electronic states. It can also be used quite generally for first principles molecular dynamics on a single electronic surface, provided that nuclear gradients are available. Currently, non-adiabatic dynamics is limited to CASSCF wavefunctions; however, MS-CASPT2 non-adiabatic dynamics (with an implementation of analytical MS-CASPT2 non-adiabatic couplings) will be provided in the very near future. See M. Ben-Nun and T. J. Martinez, Chem. Phys. Lett. 298, 57 (1998); B. G. Levine, J. D. Coe, A. M. Virshup and T. J. Martinez, Chem. Phys. 347, 3 (2008); T. Mori, W. J. Glover, M. S. Schuurman and T. J. Martinez, J. Phys. Chem. A 116, 2808 (2012).



molpro@molpro.net 2017-12-11