[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
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