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CVS option doesn't seem to work ...

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1 month 2 days ago #1342 by EvGen
 Hello,

I am interested in using the CVS option in CI calculations to get core-excited states. I performed some test calculations with and without the option and got the same results (see the files attached). I wonder if the option does work and if it does, how to use it? I guess the core orbital, which an electron is promoted from, should be among the active orbitals, right?

Best regards,
Evgeniy
Attachments:

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1 month 10 hours ago #1346 by kallay
Dear Evgeniy,
It should work for CI as well. To get the C K edge excitation you should use an input file like this:

mem=2GB
calc=cisd
core=corr
symm=1
basis=aug-cc-pvdz
nsing=1
unit=bohr
cvs=2
ciguess=on
1
1 1 9 2 1.0
geom=xyz
4

C       0.00000000     0.00000000     1.14434274
O       0.00000000     0.00000000    -1.14158300
H       0.00000000     1.76975260     2.24612882
H       0.00000000    -1.76975260     2.24612882

Best regards,
Mihaly Kallay

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