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Orbital relaxed properties and analytical nuclear gradients for excited states

Orbital relaxed properties, and analytical nuclear gradients for excited states are now available for local CC2 response and local ADC(2). This allows for geometry optimizations of excited states of large chromophores at these levels of theory. Furthermore, also local ADC(2) transition moments at the level of strict ADC(2) (which require second-order ground state singles and doubles) are available. For further reference see

K. Ledermüller, D.Kats and M. Schütz, J. Chem. Phys. 139, 084111 (2013);
K. Ledermüller and M. Schütz, J. Chem. Phys. 140, 164113 (2014);
M. Schütz, J. Chem. Phys. 142, 214103 (2015).



molpro@molpro.net 2017-11-24