problem with alaska gradients
rborrelli at unisa.it
rborrelli at unisa.it
Wed Sep 24 09:30:41 BST 2003
Hi,
I am tryng to compute the gradients in a state-averaged mcscf using
a cc-pVDZ basis set with the ALASKA gradients (CADPAC does not support
that type of basis set), but MOLPRO refuses to accept the keyword
gradtyp=alaska. It still continue to use CADPAC and gives me an error
in return.
The input I'am using is the following:
***o-DFB
memory,30,m
gprint,orbital,civector
basis=cc-pVDZ
geometry={angstrom;
...
}
hf;
wf,58,1,0;
multi;
maxiter,8;
occ,14,12,3,2;closed,12,10,1,2;
wf,58,1,0;
state,2;weight,0,1;orbital,2140.2;
cpmcscf,grad,2.1,accu=1.d-9;
gradtyp=alaska; forces;
The problem seems to be in the cpmcscf calculation, indeed if I get rid of it
and perform a simple mcscf on the ground state the alaska program works fine.
Thanks in advances,
Lello.
--
-------------------------------------------------
This mail sent through IMP: http://horde.org/imp/
More information about the Molpro-user
mailing list