[molpro-user] Error in CASSCF calculation in Molpro2015

[Matthias Roos]

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