[molpro-user] Recording spin-orbit wavefunction

Veacheslav ep-silon at mail.ru
Thu Jun 15 18:31:22 CEST 2017

Dear Molpro users,

I am running a MRCI calculation followed by the spin-orbit calculation and would like to see the wavefunction of the SO. I am using the TRANLS card in order to record the wavefunction (see the input below), but nothing is printed in the output, neither in other files from the working directory.

Could you please help me with this problem?

Many thanks,

gprint,basis,orbitals   ! this is optional: print the basis set and

dkho=2                 !DKH
symmetry xyz
geometry={             ! define the nuclear coordinates
Mo	0.	0.	0.





TRANLS,bra.file, ket.file, bra2ms, ket2ms, lsop}


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