[molpro-user] Problems computing properties with CASSCF
Lorenzo Lodi
l.lodi at ucl.ac.uk
Mon Oct 24 17:55:34 BST 2011
I would like to compute some expectation-value properties for NiH using
MCSCF wavefunctions, as described in section 6.13 of the manual. I am
using molpro 2009.1
First of all, there seems to be differences in behaviour between these
two cases:
1) a GEXPEC command is put at the beginning of the input
2) a EXPEC command is put within the MCSCF program block.
For example, consider the following input:
***, Calculation for NiH --- Input for MOLPRO 2009
GEXPEC, DM, DARW, MASSV, REL, LOP, DELTA
basis=cc-pVDZ
r=3.0
geometry={Ni; H, Ni, r}
{MCSCF; OCC, 9,3,3,1; CLOSED, 5,2,2,0; FROZEN,0,0,0,0; MAXITER,20;
ACCURACY, ENERGY=1.e-12;
WF, NELEC=29, SYM=1, SPIN=1; STATE,1;
WF, NELEC=29, SYM=2, SPIN=1; STATE,2;
WF, NELEC=29, SYM=3, SPIN=1; STATE,2;
WF, NELEC=29, SYM=4, SPIN=1; STATE,2;
}
[The reference space above is not appropriate, but never mind that for now.]
Molpro with the input above stops after computing the integrals with the
message
? Error
? Unknown operator:DELTA
? The problem occurs in Prpdrv
On the other hand if the GEXPEC line is eliminated and in its stead a line
EXPEC, DM, DARW, MASSV, REL, LOP, DELTA
is inserted in the MCSCF block no errors are reported and the
expectation values of DELTA are printed.
However, with respect to the GEXPEC case, the expectation values for DMX
and DMY are not reported in this case...
In any case, what matters to me is that I didn't find a way to compute
are the various LOP2 operators such as LXLX, etc. If I add LOP2 either
as GEXPEC or EXPEC I get an error message:
Invalid operator on EXPEC directive: LOP2 (2-electron operator)
The operator LOP is accepted when put in GEXPEC (expectation values are
printed out) but ignored completely when put in EXPEC.
What am I doing wrong? How can I compute those LXLX, LYLY and LZLZ
operators?
Any suggestion would be appreciated :-)
Lorenzo
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