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satyam1234

Member

Registered: 2025-05-12

Posts: 4

How to change the index of RasOrb file to change the orbitals.

Dear All:

I want to swap the orbitals. Here is my input:

&GATEWAY
  Coord = geom.xyz
  Basis = AUG-CC-PVDZ
  Group = Nosymm
  RICD


>>> COPY $CurrDir/input.RasOrb  $Project.RasOrb

&SEWARD
DoAnalytical

&RASSCF
  CIRoot = 7 7 1
  nActEl=10
  Inactive=11
  Ras2=7
  Levshift=1.0
  Iterations= 100 100
  LumOrb

&CASPT2
  MultiState = 7 1 2 3 4 5 6 7
  ImaginaryShift = 0.1

Here is the Index get from RasOrb:

#INDEX
* 1234567890
0 iiiiiiiiii
1 i2222222ss
2 ssssssssss
3 ssssssssss
4 ssssssssss
5 ssssssssss
6 ssssssssss
7 ssssssssss
8 ssssssssss
9 ssssssssss
0 ssssssssss
1 sssssssss

I wanto change the 11 orbitals to 15.

Thanks in advance.

With regards
Satyam

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,165

Re: How to change the index of RasOrb file to change the orbitals.

So you want orbital 11 to be active and orbital 15 to be inactive?

#INDEX
* 1234567890
0 iiiiiiiiii
1 2222i222ss
2 ssssssssss
3 ssssssssss
4 ssssssssss
5 ssssssssss
6 ssssssssss
7 ssssssssss
8 ssssssssss
9 ssssssssss
0 ssssssssss
1 sssssssss

satyam1234

Member

Registered: 2025-05-12

Posts: 4

Re: How to change the index of RasOrb file to change the orbitals.

Dear Ignacio:

Thanks for your reply. I understand, you make 11 as active (2), and 15 is inactive (i). If I want to make active less than 11 (10th orbital), how will I do it?

with regards
Satyam

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,165

Re: How to change the index of RasOrb file to change the orbitals.

Just replace "i" with "2" where appropriate. Note the first row has 10 "i"s, each correspond to the first 10 orbitals, the second row is orbitals 11-20, third 21-30, etc. If you want orbital 10 to be active, replace the 10th "i" (last in the first row) with a "2".

satyam1234

Member

Registered: 2025-05-12

Posts: 4

Re: How to change the index of RasOrb file to change the orbitals.

Dear Ignacio:

Thanks. I have one more confusion. In this case, the input will be changed (for swapping 11 to 15) for the Inactive orbital definition. The Inactive keyword will be changed 11 to 10. Will this not change my active space? Earlier, I chose active space (10e,7o).  My input is :

&GATEWAY
  Coord = geom.xyz
  Basis = AUG-CC-PVDZ
  Group = Nosymm
  RICD


>>> COPY $CurrDir/input.RasOrb  $Project.RasOrb

&SEWARD
DoAnalytical

&RASSCF
  CIRoot = 7 7 1
  nActEl=10
  Inactive=10
  Ras2=7
  Levshift=1.0
  Iterations= 100 100
  LumOrb

&CASPT2
  MultiState = 7 1 2 3 4 5 6 7
  ImaginaryShift = 0.1

, and Index:

#INDEX
* 1234567890
0 iiiiiiiiii
1 2222i222ss
2 ssssssssss
3 ssssssssss
4 ssssssssss
5 ssssssssss
6 ssssssssss
7 ssssssssss
8 ssssssssss
9 ssssssssss
0 ssssssssss
1 sssssssss

Last edited by satyam1234 (2025-11-22 11:58:13)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,165

Re: How to change the index of RasOrb file to change the orbitals.

Your "Inactive" keyword and RasOrb file are in conflict, one has 10, the other has 11. If you stick to 10 active electrons, one specifies 30 total electrons (2×10+10), the other 32 electrons (2×11+10). I'm not sure which one will have priority, try and see (the output file will have all the info).