Molcas Forum

shuoshuo

Member

From: Beijing Normal University

Registered: 2017-10-18

Posts: 35

Is Analytical GRADIENT supported in RASSCF ?

Dear all,

I'm running RASSCF calculations. Here is my test input file and output file

&GATEWAY
 coord = z.xyz
 basis = cc-pvdz
 group = nosym

>>> Export MOLCAS_MAXITER=100
>>> Export MOLCAS_REDUCE_PRT=NO
>>> DO WHILE

&SEWARD
 
&RASSCF
 nactel   = 12 1 1
 ras1     = 1
 ras2     = 9
 ras3     = 1
 inactive = 39
 symmetry = 1
 spin     = 1
 ciroot   = 3 3 1 
 rlxroot  = 3
 fileorb  = ras.RasOrb
 lumorb

&SLAPAF
Cartesian
>>> ENDDO

&CASPT2
 multi = 3 1 2 3
 imag  = 0.2
 ipea  = 0.0

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

                                              &ALASKA

                                   only a single process is used
                       available to each process: 8.2 GB of memory, 1 thread
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
[ process      0]: xquit (rc =     65): _INVOKED_OTHER_MODULE_
--- Stop Module: alaska at Thu Mar 15 11:43:09 2018 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: xmldump
    saved to directory /backup/shuo/eztest/ZS2rasc

*** symbolic link created: INPORB -> ZS2rasc.RasOrb
--- Start Module: numerical_gradient at Thu Mar 15 11:43:09 2018 ---
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

                                        &NUMERICAL_GRADIENT

                                   only a single process is used
                       available to each process: 8.2 GB of memory, 1 thread
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 Root to use:                      3
 Number of internal degrees                                60
 Number of constraints                                      0
 Number of displacements                                  120
 Effective number of displacements                        120
 
   * Point #   1 of  120 done.
    (Perturbation    1)
   * Point #   2 of  120 done.
    (Perturbation    2)
   * Point #   3 of  120 done.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Is Analytical GRADIENT supported in RASSCF ?

No, there are no analytical gradients for RASSCF wavefunctions, only CASSCF.