[molpro-user] Error in CASSCF calculation in Molpro2015

[Peter Knowles]

Thank you … this example exposed a numerical instability in code introduced in version 2015, which has now been fixed, and will be available when 2015.1.8 is built.
Peter

> On 8 Jun 2016, at 10:46, Matthias Roos <matthias.roos at campus.lmu.de> wrote:
> 
> Dear Molpro users,
> 
> while doing CASSCF calculations with Molpro 2015.1 (tested with first and latest patchlevel), I encounter the following error, that terminates the job:
> 
> ms2, ndet, nfns, ntake                      0                     6
>                     2                     1
> ? Error
> ? Failure to find complete spin space
> ? The problem occurs in muwvfc:spieig
> 
> 
> In this case it's occuring after printing the dipole moment, but in other calculations it occured just before the first CI iteration.
> 
> Note that the same input given below is running fine with Molpro2012.
> 
> Input:
> 
> ***
> memory,200,m
> 
> file,2,molpro_test3.wfu
> 
> basis={
> DEFAULT= 6-31G*;spd,Br,binning-svp;c;
> }
> 
> gprint,civector;
> nosym
> orient,noorient
> angstrom
> geomtyp=xyz
> geometry={
> 
>  C  -2.5251989593  -0.0394300576   0.6598334446
>  C  -1.2428182455  -0.4104698394   0.2229027497
>  C  -1.1637685579  -1.6975206162  -0.4717448085
>  C  -2.3282732277  -2.3112098081  -0.8010845795
>  C  -3.5479327523  -1.9091274168  -0.3397686632
>  C  -3.6299001272  -0.7296513289   0.4086579948
>  C  -0.0602588853   0.4399770887   0.6714887526
> Br  -0.1735036973   2.2861659462  -0.1655174607
>  H   0.0353707339   0.5171656389   1.7904700481
>  H  -0.2079585525  -1.9785757872  -0.7524945438
>  H  -1.9089216145  -3.0126014811  -1.5897175821
>  H  -4.3325248520  -2.5865925487  -0.8055233073
>  H  -4.4056335940  -0.3927409212   0.6911377110
>  H  -2.7891417194   0.9021956385   1.2404864737
>  H   0.8719125889  -0.0229361278   0.4095281262
> }
> 
> hf;
> forces;
> 
> {multi;
> occ,46;
> closed,36;
> pspace,0.6;
> state,5;
> ORBITAL,2140.2;
> CPMCSCF,GRAD,1.1,accu=1.d-7,record=5101.1
> }
> 
> {Force
> SAMC,5101.1}
> 
> 
> put,molden,molpro.mld;
> 
> ---
> 
> 
> Best wishes,
> 
> Matthias Roos
> 
> -- 
> Matthias Roos
> 
> Ludwig-Maximilians-Universitaet Muenchen
> Department Chemie, AK de Vivie-Riedle
> 
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> Molpro-user at molpro.net
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--
Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Telephone: +44 29 208 79182
Email: KnowlesPJ at Cardiff.ac.uk 

Yr Athro Peter J. Knowles
Yr Ysgol Cemeg, Prifysgol Caerdydd,
Prif Adeilad, Plas y Parc
Caerdydd CF10 3AT, DU
Ffôn: +44 2920 879182
Ebost: KnowlesPJ at Caerdydd.ac.uk
Ysgrifennwch ataf yn Gymraeg neu Saesneg