**DIRAC
.TITLE
Analytical first-order MP2 properties
.WAVE F
.PROPER
.4INDEX
**WAVE FUNCTIONS
.SCF
.RELCCSD
*SCF
.FCKCNV
1.0D-9
**PROPERTIES
.PVC
**MOLTRA
.ACTIVE
energy -15.0 100.0 1.0
**RELCCSD
.GRADIENT
*CCENER
.NOSD
.NOSDT
*CCFOPR
.MP2G
.RELAXED
*END OF
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Hi Juan José,
you mean you would like to include the PV term in the SCF-calculation ? Technically, it should be possible, but its contribution is exceedingly small compared to the electronic energy and would therefore drown in numerical noise.
All the best,
Trond
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Hi again,
start by running an SCF on your system + calculation of PV as an expectation value. In this run recover the file AOPROPER
pam .. -- get AOPROPER
In your build directory there is a program called labread.x Run
labread.x AOPROPER
and send the output to the list.
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