[molpro-user] multi: restrict card with different spin multiplicities

[Peterson, Kirk]

Sven,

when you use the restrict option, the CI is solved in a basis of CSFs rather than the default determinant-based scheme.  I don't believe there is any way around this.

best,

-Kirk

On Dec 5, 2013, at 5:36 AM, Sve N <goretoffel at hotmail.de<mailto:goretoffel at hotmail.de>> wrote:

Dear molpro users and developers,
is it in some way possible, to use the restrict card in a multi block, with different wf cards present, that define states of different spin multiplicity? I get the error
 ? Error
 ? illegal ms2
 ? The problem occurs in cicon
when I try this, leading to a simple check in cicon.F line 155, whether the multiplicity of a given configuration fits the one of the state (as far, as I understand it). But I don't understand why a different multiplicity should be a general problem, since in full ci mode of the cas, states of different multiplicity can be computed simultaneously...

An exemplary input, which works, if you either comment out the restrict, or one of the wf cards, but doesn't work with all three present is:

***
basis,sto-3g

Angstrom
geomtyp=xyz
geometry={
6

C     0.00     0.00     0.00
C     0.00     0.00     1.34
H     0.94     0.00    -0.54
H    -0.94     0.00    -0.54
H    -0.94     0.00     1.88
H     0.81    -0.47     1.88}

hf

{multi,
closed,7
occ,9
restrict,0,2,8.1
wf,16,1,0; state,1
wf,16,1,2; state,1
}

---

Thanks for any tips in advance,
Sven
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