Molcas Forum

Qi Sun

Member

Registered: 2024-03-27

Posts: 4

NTO calculations input

Hello all, I want calculated the NTO pairs of each spin multiplicity, doublets and quartets here. How can I change the input to be right? Thank you!

&GATEWAY
RICD
COORD=$Project.xyz
TITLE=nosym
GROUP=C1
BASIS=def2-svp

&SEWARD

&RASSCF
SPIN=2
INACTIVE=251
NACTEL=3 0 0
RAS2=6
CIROOT=4 4;1 2 3 4;1 1 1 1

>COPY $Project.RasOrb $Project.T.RasOrb
>COPY $Project.JobIph JOB001

&MCPDFT
KSDFT=T:PBE
LAMB = 0.25



&RASSCF
SPIN=4
INACTIVE=251
NACTEL=3 0 0
RAS2=6
CIROOT=4 4;1 2 3 4;1 1 1 1

>COPY $Project.RasOrb $Project.S.RasOrb
>COPY $Project.JobIph JOB002

&MCPDFT
KSDFT=T:PBE
LAMB = 0.25

&RASSI
NrOfJobIph
2 4 4
1 2 3 4
1 2 3 4
NTOC
4
1 2
1 3
1 4
4
1 2
1 3

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: NTO calculations input

Just adding NTOC, without any numbers after, should be enough.

(If you have doublets and quartets, why do you use S/T as filenames instead of D/Q?)