[molpro-user] Basis library exhausted problem

Gang gl525 at york.ac.uk
Fri Jun 26 11:42:13 BST 2009


Dear all,
       I am a student in the University of York. I got a problem when 
try to use the acv5z basis in Molpro. Here is part of my input file:

      
/ ***,HBO potential
 memory, 190, m
 file,2,HBO-acvqz.wfu,new;
 gprint,orbital;
 gthresh,energy=1.d-8;
 
 geometry={x;                                                                    
!use cs symmetry
           
B;                                                                       
    !z-matrix
           H,B,r1(i);
           O,B,r2(i),H,theta(i) }
 
 basis={
 spdf,H,avqz;c;
 spdfg,B,acvqz;c;
 spdfg,O,acvqz;c;
 }/
........


and I got the following error in the output file:/

  /
/ Recomputing integrals since basis changed
  Using spherical harmonics
 LIBRARY EXHAUSTED
  Searching for B  S ACVQZ              
  Library contains the following bases:
 ? Error
 ? Basis library exhausted
 ? The problem occurs in Binput
/

I have no problem using  other small basis sets such as avqz.  How can I 
not use ACVQZ? Is it  not included in the default Molpro library? How 
can  I check  the available  basis ?
Thank you for your help, guys.
 Best wishes!
Gang





More information about the Molpro-user mailing list