[molpro-user] Basis library exhausted problem

[Kirk Peterson]

Gang,

what version and patch level of Molpro are you using?  These basis  
sets and definitions are certainly in the most recent Molpro
versions.  If need be, you can always download these sets in Molpro  
format from the EMSL basis set exchange (https://bse.pnl.gov/bse/ 
portal).

regards,

Kirk

On Jun 26, 2009, at 3:42 AM, Gang wrote:

> 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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