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.  
 
 
--  

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