[molpro-user] Error for the MULTI calculation

[Peterson, Kirk]

Hi,

this happens from time to time and it seems the only solution is to give multi a different initial guess, perhaps in your case from a different bond length just
to get things going.  I note that with a bond length of 2.0 Å it converges fine.

regards,

-Kirk

On Jun 20, 2017, at 6:24 AM, lsong <lsong at yangtzeu.edu.cn<mailto:lsong at yangtzeu.edu.cn>> wrote:

Hello,

I am trying to perform a MRCI+Q/ACVTZ-DK energy scan calculation for a neutral diatom system MgS with the following input:

geometry={Angstrom; Mg; S,1,r(i)}
basis=aug-cc-pcvQz-dk
dkroll=1
{hf;wf,28,1,0}
{multi;frozen,2,0,0,0;occ,9,3,3,0;wf,28,1,0;state,1; }
{mrci;core,2,0,0,0;occ,9,3,3,0;wf,28,1,0;state,1;}

but the calculation stops in MULTI with the error message of
? Error
? MXDEL
? The problem occurs in AUGI

I'm using the version of 2015.1.20.
I was wondering if anyone has seen this and what's a possible solution.
Many thanks!

Best regards,
S. Li

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