Molcas Forum

shuo

Member

Registered: 2016-08-07

Posts: 2

Use DMRG CASPT2 RASSI to calculate oscillator strength

Dear OpenMolcas Developers,

I'm tring to calculate oscillator strength by means of DMRG CASPT2 RASSI.

&RASSCF
	nactel	= 6 0 0
	ras2	= 6
	charge  = 0
	symmetry= 1
	spin	= 1
	ciroot	= 1 5; 1
    RLXR    = 1
	lumorb
	DMRG    = 400
    MXSWeep = 4
    LUMOrb
    CIONly
    3RDM

&CASPT2
    CHEMps2
    MULTistate = 1 1
    imag  = 0.2
    ipea  = 0.0
    prop
>>> COPY $Project.JobMix JOB001

As manu said "a JOBMIX file is produced anyway" even with only one state. But the program does not produce a JobMix file.

>>> COPY BenDMRG.JobMix JOB001
Error: file "/home/cui03/WORK/shuo/others/clg/BenDMRG/BenDMRG.JobMix" not found

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Use DMRG CASPT2 RASSI to calculate oscillator strength

I don't think you can use RASSI for DMRG wavefunctions, you'd need MPSSI for that (but it's only for QCMaquis, as far as I know).