Molcas Forum

daishudaishu

Member

Registered: 2019-02-24

Posts: 22

relax geometry of S1 state

Dear all,
I am trying to relax the geometry of Pentamethyl cyclopentadiene with the following input file.

&GATEWAY
  Title= molecule
  coord  =  molecule-012.xyz
  basis  =  ANO-S-MB ;  group=  E
  
>> EXPORT MOLCAS_MAXITER=100
>> Do While <<
&SEWARD

>>>  IF  (  ITER  =  1  )  <<<
&SCF;
>>>  ENDIF  <<<
&RASSCF
 LumOrb
  Spin=  1;  Nactel=  6  0 1;
  Inactive= 35 ;
  Ras1 = 0
  Ras2 =  6;
  Ras3 = 3
  CiRoot=   4 4     1

LUMORB
RLXROOT = 2
&SLAPAF
>> EndDo <<

But OpenMolcas crashed with the following error.

                                        &NUMERICAL_GRADIENT

                                   only a single process is used
                       available to each process: 30 GB of memory, 4 threads
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

 Numerical_Gradient failed ...
 RASSCF returned with return code, rc =                     96
 for the perturbation iDisp =                    135
[ process      0]: xquit (rc =    128): _INTERNAL_ERROR_
abort: 
--- Stop Module: numerical_gradient at Fri Apr 26 19:24:39 2019 /rc=-1 ---
--- Module numerical_gradient spent 1 hour 3 minutes 51 seconds ---

How to fix it? Thanks!

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: relax geometry of S1 state

Try running with MOLCAS_REDUCE_NG_PRT=NO, then you should see the output of each RASSCF calculation, and there may be a hint of why it failed.

daishudaishu

Member

Registered: 2019-02-24

Posts: 22

Re: relax geometry of S1 state

Thanks! I will try it.