Molcas Forum

sourav ghoshal

Member

Registered: 2017-09-21

Posts: 25

Can anyone check my MRCI input file? I got an unexpected result.

I am trying to compute MRCI results in reference with 11 electrons 11 orbitals active space. However, I got an unexpected result. I suspect that my MRCI input is wrong. Please check my input file given in below.

Among various result printed in MRCI output file, which result is for the MRCI energy in hatree. I am little bit confused which value I should take from the MRCI output file to draw Potential energy surface based on the MRCI result.

My input file:
*******************

&GATEWAY
coord
8
Geometry Specification
basis=aug-cc-pVDZ
group=C1

&SEWARD
&RASSCF
fileorb=$CurrDir/CASSCF.RasOrb
Spin=2
Nactel=11 0 0
Inactive=15
Ras2=11

&MOTRA
Lumorb

&GUGA
Electrons = 41
Spin = 2
Inactive= 15
Active= 6
Ciall= 1

&MRCI
SDCI