[molpro-user] Basis library exhausted problem

[Grant Hill]

Hi Gang,

I'm not sure why your input doesn't work, but a workaround may be to  
specify a default basis:

basis={
default,acvqz
}

Molpro is "smart" enough to know there is no acvqz for hydrogen and it  
will use avqz.

HTH,

Grant


On 26 Jun 2009, at 03:42, 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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