Molcas Forum

jwyang

Member

Registered: 2022-11-20

Posts: 6

Cannot select the selected orbital as active space

Hello everyone,
  I have some questions about CASSCF calculations. I did a CAS single point calculation where the activation space selects all 2p orbitals in the system. I used luscus program to observe the selected activation space and found that there was a 2S orbital that I did not want to choose. Then I used luscus program to delete this 2s orbital and select a 2p orbital again, and used the newly generated GvOrb as the input to calculate the CAS single point. However, after calculation, I found that 2p orbital was still not selected. Is there any way to include the 2p orbital?
Here is my input file:

>>> COPY $InpDir/$Project-in.RasOrb INPORB

 &gateway
 Coord=$Project-in.xyz
 basis=aug-cc-pVTZ
 Group=Nosym

 &seward
 grid input
 grid=ultrafine
 end of grid input

 &rasscf
 lumorb; typeindex
 title= cas16in12
 Spin=3;
 Iterations=180,100
 nactel=14 0 0
 INACtive=8
 ras2=12
 CIROot=3 3 1

>>> COPY $Project.JobIph $Project.JobOld

 &rasscf
 JobIph; CIREstart; CIONLY
 title= cas16in12
 Spin=3
 nactel=14 0 0
 INACtive=8
 ras2=12
 CIROot=3 3 1
 CMSI

>>> COPY $Project.JobIph $Project.JobOld

 &MCPDFT
 KSDFT=T:PBE
 NOGrad
 MSPDft

vkj

Member

Registered: 2019-04-10

Posts: 27

Re: Cannot select the selected orbital as active space

You can use the ALTER keyword in &RASSCF module to switch the index of the two orbitals.

&RASSCF
ALTER
1
1 index2s index2p

jwyang

Member

Registered: 2022-11-20

Posts: 6

Re: Cannot select the selected orbital as active space

Thank you very much. This solution solves my problem!