Reg. point group symmetry

[Palak Chawla]

Hi eveyone, 

Need your help. So, when I run an mol file with symmetry, i.e C2v in case of diatomic molecules, and then do Relativistic calculation, I don't see the small components printed in the output file, whereas in no symmetry calculation, I do get both large and small components being printed. Does that happen, what could be the reasoning behind that?

Thanks in advance

[Trond SAUE]

Dear Palak,

it would be helpful if you provide some output examples.

Best regards,

   Trond

--

Trond Saue
Laboratoire de Chimie et Physique Quantiques
UMR 5626 CNRS --- Université Toulouse III-Paul Sabatier
118 route de Narbonne, F-31062 Toulouse, France

Phone : +33/561556361 Fax: +33/561556065
Mail : trond...@irsamc.ups-tlse.fr
Web : https://dirac.ups-tlse.fr/saue
DIRAC : http://www.diracprogram.org/
ESQC : http://www.esqc.org/
ERC Advanced Grant: HAMP-vQED

Book: Principles and Practices of Molecular Properties: Theory, Modeling, and Simulations

[Palak Chawla]

PFA The FCIDUMP dump file for SrH under C2v symmetry and no symmetry in STO-6G basis with 5 and 6 columns respectively. The small components being missing in C2v file.

Both Relativistic. 

[Palak Chawla]

PFA

The input file, for SrH for C2v symmetry.