Molcas Forum

freshman1234

Member

Registered: 2017-02-23

Posts: 18

rasscf.x.molden for the state-specific natural spin orbitals

I set the CIRoot=12 12 1 in the input file, but the output files about rasscf.molden.x only have 1-9. Is there any keyword that can help me to obtain all the 12 rasscf.molden file ? Or is there any command for change the .rasorb file into the .rasorb.molden file ? Thanks for your help.

rea-11o-10e-T1-1-a-ExRoot12.RasOrb         
rea-11o-10e-T1-1-a-ExRoot12.RasOrb.1       
rea-11o-10e-T1-1-a-ExRoot12.RasOrb.10     
rea-11o-10e-T1-1-a-ExRoot12.RasOrb.11     
rea-11o-10e-T1-1-a-ExRoot12.RasOrb.12     
rea-11o-10e-T1-1-a-ExRoot12.RasOrb.2       
rea-11o-10e-T1-1-a-ExRoot12.RasOrb.3       
rea-11o-10e-T1-1-a-ExRoot12.RasOrb.4       
rea-11o-10e-T1-1-a-ExRoot12.RasOrb.5       
rea-11o-10e-T1-1-a-ExRoot12.RasOrb.6       
rea-11o-10e-T1-1-a-ExRoot12.RasOrb.7       
rea-11o-10e-T1-1-a-ExRoot12.RasOrb.8       
rea-11o-10e-T1-1-a-ExRoot12.RasOrb.9       
rea-11o-10e-T1-1-a-ExRoot12.rasscf.molden 
rea-11o-10e-T1-1-a-ExRoot12.rasscf.molden.1
rea-11o-10e-T1-1-a-ExRoot12.rasscf.molden.2
rea-11o-10e-T1-1-a-ExRoot12.rasscf.molden.3
rea-11o-10e-T1-1-a-ExRoot12.rasscf.molden.4
rea-11o-10e-T1-1-a-ExRoot12.rasscf.molden.5
rea-11o-10e-T1-1-a-ExRoot12.rasscf.molden.6
rea-11o-10e-T1-1-a-ExRoot12.rasscf.molden.7
rea-11o-10e-T1-1-a-ExRoot12.rasscf.molden.8
rea-11o-10e-T1-1-a-ExRoot12.rasscf.molden.9

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,011

Re: rasscf.x.molden for the state-specific natural spin orbitals

It works for me. Which (Open)Molcas version are you using? What is your ~/.Molcas/molcasrc file (or other settings)?

$ pymolcas verify -k 115
Verification has been completed
$ ls test/tmp/additional__115/*molden* -1
test/tmp/additional__115/additional__115.guessorb.molden
test/tmp/additional__115/additional__115.rasscf.molden
test/tmp/additional__115/additional__115.rasscf.molden.1
test/tmp/additional__115/additional__115.rasscf.molden.10
test/tmp/additional__115/additional__115.rasscf.molden.2
test/tmp/additional__115/additional__115.rasscf.molden.3
test/tmp/additional__115/additional__115.rasscf.molden.4
test/tmp/additional__115/additional__115.rasscf.molden.5
test/tmp/additional__115/additional__115.rasscf.molden.6
test/tmp/additional__115/additional__115.rasscf.molden.7
test/tmp/additional__115/additional__115.rasscf.molden.8
test/tmp/additional__115/additional__115.rasscf.molden.9

freshman1234

Member

Registered: 2017-02-23

Posts: 18

Re: rasscf.x.molden for the state-specific natural spin orbitals

Molcas 8.0 version.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,011

Re: rasscf.x.molden for the state-specific natural spin orbitals

Apparently that's a bug in 8.0, and it was fixed in 8.2 (which is already more than 4 years old).

freshman1234

Member

Registered: 2017-02-23

Posts: 18

Re: rasscf.x.molden for the state-specific natural spin orbitals

OK, our program is not updated. Is there any keyword that can save the file of rasorb. type as the rasorb.molden type ?

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,011

Re: rasscf.x.molden for the state-specific natural spin orbitals

Not that I know. But you could try with this script: https://github.com/Jellby/ASEP-MD/blob/ … 2molden.py