Molcas Forum

dmitry

Member

Registered: 2016-04-18

Posts: 1

Run UHF with Occupied and OCCNumbers

Could anyone clarify me the syntax for running calculation of ion (IH+) with 1s hole.
Firstly i've calculated ion without 1s hole by using the following SCF section

 &SCF
UHF
SPIN
 2
KSDFT
 B3LYP
CHARGE
 1

in the end of this calc i've got the following occnumbers for symm species
alpha orbitals: a1-13 b1-6 a2-2 b2-6
beta orbitals: a1-13 b1-5.5 a2-2 b2-5.5(one electron on each of first 5 orbitals  and 0.5 on the last 6th)

After that to make a 1s hole in the ion I've used UHF approach with specifying Occupied and  OCCNumbers by this code:

 &SCF
UHF
KSDFT
 B3LYP
Occupied
13 6 2 6
12 5.5 2 5.5
OCCNumber
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 
1.0 1.0 
1.0 1.0 1.0 1.0 1.0 1.0

0.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 0.5
1.0 1.0 
1.0 1.0 1.0 1.0 1.0 0.5

What am i doing wrong? Please help me with syntax.
Thanks to all the users and Molcas team.