Molcas Forum

jwyang

Member

Registered: 2022-11-20

Posts: 6

How to calculate frequency in CMS-PDFT calculation

Dear MOLCAS developers,
I had a problem calculating CMS-PDFT using OpenMolcas. After optimizing the input, I joined the &MCKINLEY module hoping to calculate the frequency. My input file is as follows:

>>> COPY $InpDir/$Project-in.RasOrb INPORB

&gateway
 Coord=$Project-in.xyz
 basis=def2-TZVP
 Group=Nosym;

>>> do while

 &seward

 >>> if ( iter = 1 ) <<<

 &rasscf
 lumorb; typeindex
 title= cas12in8
 Spin=1;
 Iterations=180,100
 nactel=16 0 0
 INACtive=8
 ras2=12
 CIROot=9 9 1

>>> COPY $Project.JobIph $Project.JobOld

>>> endif <<<

 &rasscf
 JobIph; CIREstart; CIONLY
 title= cas16in12
 Spin=1;
 Iterations=180,100
 nactel=16 0 0
 INACtive=8
 ras2=12
 CIROot=9 9 1
 *THRS=1.0e-07 1.0e-03 1.0e-03
 CMSI
 RLXRoot=1

>>> COPY $Project.JobIph $Project.JobOld
>>> COPY $WorkDir/$Project.JobIph $InpDir/$Project.JobIph
>>> COPY $WorkDir/$Project.RasOrb $InpDir/$Project.RasOrb-out

 &MCPDFT
 KSDFT=T:PBE
 Grad
 MSPDft

 &MCLR

 &ALASKA

 &slapaf

* MaxStep=0.05

>>> enddo

**     ================ Frequencies ================

&MCKINLEY
Perturbation
Hessian

The structure optimization was successful but the frequency calculation reported an error, my output file is as follows:

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

                                             &MCKINLEY

                                   only a single process is used
                       available to each process: 2.0 GB of memory, 8 threads
                                            pid: 995763
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()


                     Threshold for contributions to the gradient or Hessian: 0.100E-06

  OpnFls: Wavefunction type:MCPDFT
          Illegal type of wave function!
          McKinley can not continue

--- Stop Module: mckinley at Wed Nov 30 22:41:36 2022 /rc=_RC_INPUT_ERROR_ ---
*** files: xmldump
    saved to directory /home/jwyang/test/molcas/opt-1/O2O2/CMS-PDFT

.####################.
.# User input error #.
.####################.

It seems that we cannot use &MCKINLEY to calculate the frequency when using the method of CMS-PDFT, so I would like to ask how to calculate the frequency using the method of CMS-PDFT?

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,012

Re: How to calculate frequency in CMS-PDFT calculation

Have you tried with the latest OpenMolcas master version?

jwyang

Member

Registered: 2022-11-20

Posts: 6

Re: How to calculate frequency in CMS-PDFT calculation

Thanks for your reply, I only used the OpenMolcas-v22.01 releases version, not the master version. I will try the latest OpenMolcas master version.