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Results tagged with casscf
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user 3536
For questions about performing Complete Active Space Self Consistent Field calculations
9
votes
2
answers
823
views
How does MOLPRO choose active orbitals in a CASSCF calculation?
I am trying to calculate electronically excited states for the CO molecule, with the aug-cc-pVTZ basis set, and a CASSCF calculation. … IF (qco.EQ.4) dq = 0.25
IF (qco.EQ.5) dq = 0.5
IF (qco.EQ.6) dq = 1
CASSCF
orbprint,12
closed,2,0,0,0
occ,6,3,3,2
wf,14,1,0
state,5
! …
- 363
4
votes
0
answers
128
views
Calculating wave-function overlap in MOLPRO
I'm using CASSCF and MRCI, but please share if there are any such functions in other programs too. …
- 363
5
votes
1
answer
218
views
In Molpro, how to calculate the orbital angular momentum?
This should ideally be done at the CASSCF or MRCI level. But feel free to share procedures if they exist in other programs too. … For instance, in CASSCF I can calculate the $\langle L_x^2 \rangle$, $\langle L_y^2 \rangle$, and $\langle L_z^2 \rangle$ with the card EXPEC2,LXX,LYY,LZZ. …
- 363