[molpro-user] Dynamic Polarizabilities at MP2 level
leonid.shirkov at gmail.com
Mon Aug 22 16:44:44 CEST 2016
Dear Molpro Experts,
one can calculate dynamic (hyper)polarizabilities at TDHF, UCHF and
CCSD levels with maximum
multipole order equal to 6 (polari,nspmlt6).
1. Is it possible to calculate these properties at MP2 level? Basing
on the example inputs given I assume
that MP2 perturbed densities are available in Molpro.
The manual gives an example only for static polarizabilities at MP2 level.
2. When calculating the TDHF and UCHF values I cannot change the
frequencies manually, i.e. omega_im=[w1,w2,w3] won't work.
Is it possible to prepare an input where omega_im and omega_re can be
given by the user?
Thank you in advance!
More information about the Molpro-user