[molpro-user] Dipole moments and oscillator strengths with CASPT3.
Dawid das
addiw7 at googlemail.com
Thu Dec 3 06:15:45 CET 2015
Dear Molpro Experts,
Will I get CASPT3 oscillator strengths and dipole moments for all 3 states
if I use following input:
***,PSB3
memory, 450, M
SET, CHARGE=1
gexpec, dm
gdirect
geomtyp=xyz
symmetry,nosym
geometry={
14
PSB3
C 2.859 -0.659 -0.003
C 1.628 -0.121 -0.005
C 0.441 -0.956 -0.005
C -0.860 -0.570 0.001
C -1.274 0.797 0.002
N -2.508 1.158 0.008
H -1.631 -1.317 0.001
H 0.618 -2.015 -0.010
H -0.554 1.592 -0.002
H 1.528 0.947 -0.005
H -2.769 2.121 0.008
H -3.250 0.488 0.012
H 3.734 -0.040 -0.001
H 3.011 -1.721 -0.002
}
basis=roos(4s3p2d1f/3s2p1d)
rhf
put, molden, PSB3.scf.molden;
{multi
rotate, 17.1, 20.1, 0
rotate, 24.1, 27.1, 0
rotate, 25.1, 40.1, 0
occ, 25, 0
closed, 19, 0
wf, 44, 1, 0
state, 3
}
put, molden, PSB3.rasscf.molden;
{rs3, shift=0.1, ipea=0.00
state, 3
}
So in other words, at the and of my file there is bunch of lines starting
with
!RSPT (ROTATED)
I know how to deal with those values but are they from CASPT2 or CASPT3?
Best wishes,
Dawid Grabarek
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20151203/64fd9313/attachment.html>
More information about the Molpro-user
mailing list