Molcas Forum

Amir

Member

Registered: 2022-05-24

Posts: 2

Printing 1- and 2-electron density matrix using CASSCF (RASSCF module)

Hi everyone,

Is it possible to print the full 1-electron and 2-electron density matrices for a CASSCF calculation using OpenMolcas?

I asked a similar question on the OpenMolcas Facebook group. I received an answer recommending the use of the TDM keyword, which seems to print a transition density matrix in the rasscf.h5 file. The active space 1-electron density matrix is also printed, but I see no sign of an entry for the 2-electron density.

I'm not sure if I'm missing something here. I'm only asking again in this forum because my Facebook account was deactivated and I couldn't respond there again.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,079

Re: Printing 1- and 2-electron density matrix using CASSCF (RASSCF module)

The 1-electron DM should be in the rasscf.h5 file, even without the TDM keyword.

For the 2-electron DM, I only know the TRD2 keyword in RASSI, and you can always run RASSI as a (almost) no-op.

Amir

Member

Registered: 2022-05-24

Posts: 2

Re: Printing 1- and 2-electron density matrix using CASSCF (RASSCF module)

Thank you for your helpful response. I have also tried the TRD2 keyword with the RASSI module, but I haven't seen a TRD2 file or entry in the rassi.h5 file. Here is the input file I'm using for H2 as an example. I'm interested in getting the matrices for the ground state. Is the use of TRD2 supposed to generate a new file in the working directory?

 
>>> export MOLCAS_MOLDEN=ON 
>>> export MOLCAS_MEM=3000
>>> export MOLCAS_MAXITER=100
&GATEWAY
coord
2
h2
H        0.381007619      0.000000000      0.000000000
H       -0.381007619      0.000000000      0.000000000
basis=aug-cc-pvtz
group=NoSymm
angm = 0.00000 0.00000 0.00000
&SEWARD
&RASSCF
 Spin=1
 nActEl = 2 0 0
 RAS2 = 5
 CiRoot = 1 1; 1
>> SAVE $Project.JobIph JOB001
&RASSI
NROFJOBIPHS
1 1
1
trd2 

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,079

Re: Printing 1- and 2-electron density matrix using CASSCF (RASSCF module)

As far as I know, the 2-electrom DMs are written as ascii files in the scratch directory ($WorkDir), not in the h5 file.