Molcas Forum

SABYASACHI

Member

Registered: 2015-12-09

Posts: 10

Error in RASSI

Dear Users,

I have been performing spin-orbit coupling calculation using RASSI module. CASPT2 JOMIX files corresponding to two singlets and one triplet states are subjected to that.
The following error appears:

 RASSI CANNOT CONTINUE. THE PROBLEM AT HAND
  IS PROBABLY NOT SOLUBLE. THE TWO ORBITAL
  SPACES ARE TOO DISSIMILAR.
  LU PARTITIONING IS TROUBLESOME. DIAGONAL
  ELEMENT NR.                  125  IS TOO SMALL:
  IN MATRIX CXA IT IS   1.4078910364453081
  IN MATRIX CYB IT IS   2.5183373505971310E-004
  EVEN AFTER OPTIMAL PIVOT-TRANSFORMATION.

Any suggestions will be highly appreciated.

The rassi input file is as follows:

>>COPY $CurrDir/caspt2-6-5_2S.JobMix10652 JOB001
>>COPY $CurrDir/caspt2-6-5_1T.JobMix30651 JOB002
&SEWARD
coord=$CurrDir/Pt_comp.xyz;
basis set
PT.ANO-RCC-VTZP,N.ANO-RCC-VTZ,C.ANO-RCC-VDZ,H.ANO-RCC-VDZ;
group=nosymm;
RICD;
angmom= 2.63094800    2.56349900   10.34519900;
sdipole
amfi;
&RASSI
Properties
3
'AngMom ' 1
'AngMom ' 2
'AngMom ' 3
NrofJobIph=2 2 1
1 2
1
mees
spinorbit
ejob