[molpro-user] Turning off MCSCF gradients

[Terry Frankcombe]

Hi folks

Is there any way to turn off saving of MCSCF gradients?  Consider the
following fragment of Molpro 2002.6 input, in which an initial
calculation is performed with frozen cores for stability:

...snip...
CASSCF
core 2
WF 15 1 3
do i=1,#rNN
  CASSCF
  WF 15 1 3
  optg
enddo


The first CASSCF calculation fails because the later optg automatically
switches on gradient saving, leading to the error:

MCSCF GRADIENTS ONLY POSSIBLE WITH CLOSED-SHELL SCF FROZEN CORE ORBITALS

which, despite the mixed terminology, I think means I can't calculate
gradients with frozen cores in the calc.  I don't care that I can't
calculate the gradients, because I don't want gradients until later.

Now I could split this into two jobs to avoid the problem.  However, it
would be more elegant if I could simply turn off the gradient request
for the frozen core calculation.  Can I do this?  If so, how?

Ciao
Terry

-- 
Dr Terry Frankcombe
Physical Chemistry, Department of Chemistry
Göteborgs Universitet
SE-412 96 Göteborg Sweden
Ph: +46 76 224 0887   Skype: terry.frankcombe
<terry at chem.gu.se>