# [molpro-user] Reference weight value for CASPT2 calculations.

Dawid das addiw7 at googlemail.com
Fri Dec 11 16:21:11 CET 2015

```Dear Molpro Experts,

I have performed CASPT3 calculations with CASSCF wavefunction as a
reference.
I used following input:

***,PSB3
memory, 450, M
SET, CHARGE=1
gexpec, dm
gdirect
geomtyp=xyz
symmetry,nosym
geometry={
14
PSB3
C         -0.0002566337        0.0012806335       -0.0045289738
C         -0.0030717618       -0.0004852300        1.3489960614
C          1.2442813204       -0.0012856474        2.0756133424
C          1.4475005421       -0.0039130467        3.4356099462
C          0.3842489326       -0.0058656017        4.3728298332
N          0.5682361422       -0.0095509528        5.6709166926
H          2.4654050705       -0.0048405031        3.8177998498
H          2.1426826325       -0.0002301120        1.4591434928
H         -0.6530291517       -0.0042819065        4.0474832878
H         -0.9514175607       -0.0016008345        1.8796761931
H         -0.2127208483       -0.0110877687        6.3195543342
H          1.5004228539       -0.0110165037        6.0776308342
H         -0.9240107645        0.0015068704       -0.5729784019
H          0.9255382266        0.0022226034       -0.5733504920
}
basis=roos(3s2p1d/2s1p)
rhf
put, molden, PSB3.scf.molden;
{multi
rotate, 19.1, 20.1, 0
rotate, 24.1, 30.1, 0
occ, 25, 0
closed, 19, 0
wf, 44, 1, 0
state, 3
}
put, molden, PSB3.rasscf.molden;
{rs3, shift=0.1, ipea=0.25
state, 3
}

Now I would like to know what was the coefficient of the reference
wavefunction (CASSCF)
when I calculated states 1, 2 and 3 with CASPT3 method. I cannot find it in
my
*log file.
In other words, how much of the reference has contrivution to the CASPT3
energy.

Best wishes,
Dawid Grabarek
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