Molcas Forum

federico2099

Member

Registered: 2021-07-20

Posts: 11

XMS-CASPT2 Mixed CI vectors in .h5 format

Dear developers,
I wonder if it is possible to have the coefficients  for the Mixed CI vectors at the XMS-CASPT2 level printed in the .h5 format. Something similar to what is printed to the .rasscf.h5 file. If that is the case, could you please give me some orientation of what is the keyword I should include?

This is an example of the input file I am using:

&GATEWAY
 coord=$MOLCAS_PROJECT.xyz
 basis=ANO-S-VDZP
 RICD
 Group=Nosymm

>>> export MOLCAS_MAXITER=200

&SEWARD

&RASSCF
 FileOrb=$MOLCAS_PROJECT.RasOrb
 Spin=1
 Charge=0
 Nactel=10
 Inactive = 57
 Ras2=10
 ITERATIONS=200,100
 CIRoot=4 4 1

&CASPT2
 XMultistate = all
 MAXiter= 300

>> SAVE $Project.JobMix JOB001

&RASSI
NROFJOBIPHS
1 4
1 2 3 4
CIPR
EJOB
MEES
TRD1
&WFA
 h5file = $MOLCAS_PROJECT.rassi.h5
 H5ORbitals
 NXO
 LOWDin

Thank you very much in advance.
Federico

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,079

Re: XMS-CASPT2 Mixed CI vectors in .h5 format

If you pass the h5 file to CASPT2 (File = $Project.rasscf.h5), a caspt2.h5 file will be created. I think it contains the "original" CI vectors, not the mixed ones, but it has the effective Hamiltonian too, that you can use for mixing the vectors. You can use the file directly for RASSI too. See the test/hdf5/747.input example for some usage samples.

federico2099

Member

Registered: 2021-07-20

Posts: 11

Re: XMS-CASPT2 Mixed CI vectors in .h5 format

Thank you very much for your response, Ignacio. It was really helpful