CCL: resonance Raman calculation with IMDHO method in ORCA
- From: "M M" <mozhdehmohammadpour:gmail.com>
- Subject: CCL: resonance Raman calculation with IMDHO method in
ORCA
- Date: Tue, 24 Jun 2014 03:15:46 -0400
Sent to CCL by: "M M" [mozhdehmohammadpour|*|gmail.com]
we are interested in using IMDHO method for calculating resonance Raman which is
implemented in ORCA suit of program. According to our previous results, we are
so enthusiastic about finding Raman scattering factors using SAOP functional in
DFT method and considering the fact that this functional is not implemented in
ORCA yet, I would like to know is it possible to use electronic excitation
energy and transition dipole moments which we have found from SAOP or any other
functionals by changing manually some parts of prior calculations of resonance
Raman (such as .hess or .rrhess files) in order to have appropriate
dimensionless displacements in .asa.inp based on SAOP functional? and if yes,
how?
If it is possible, I would be grateful if you could tell me the procedure. I
appreciate any other comment. Thanks in advance.
M.M