[molpro-user] How to resolve the worring in SOC calculation

[Murphy, Paul]

Hi Zhaochongyang,


How many processes did you use when you submitted the job?

Try using just one. I think the mpp_state is referring to multiprocessing states.


Best Rgds

Paul Murphy



PhD Student

Theoretical Chemistry

Rm WP 2.35


________________________________
From: Molpro-user <molpro-user-bounces at molpro.net> on behalf of der Anbeter des Geistes <945129408 at qq.com>
Sent: 28 July 2017 15:06
To: molpro-user
Subject: [molpro-user] How to resolve the worring in SOC calculation

Dear Molpro users
My Name is Zhaochongyang,
I calculated the SOC effective of Carbon Atom with p2 configuration.
There is the Input file
" memory,500,m
 file,2,carbon-mrci.wfu,new
 gprint,orbitals,basis,civector;
 gthresh,printci=0.05;
 geometry={angstrom,noorient;
 1 C         0         0.00000000    0.00000000   0.00000000
 }
 basis={
  c=vdz
 }

{rhf;
 occ,2,1,1,0,0,0,0,0;
 closed,2,0,0,0,0,0,0,0;
 wf,6,4,2;
 orbital,2100.2;
 }
 {multi;
  start,2100.2;
  occ,2,1,1,0,1,0,0,0;
  closed,1,0,0,0,0,0,0,0;
  wf,6,4,2;
  state,1;
  wf,6,1,0;
  state,3;
  wf,6,6,2;
 state,1;
  wf,6,7,2;
  state,1
 }
 {ci;
 occ,2,1,1,0,1,0,0,0;
  closed,1,0,0,0,0,0,0,0;
 core,1;
  wf,6,4,2;
 state,1;save,6100.2;
  maxiter,400,400;
  maxdav,400,400;
 }
 {ci;
 occ,2,1,1,0,1,0,0,0;
  closed,1,0,0,0,0,0,0,0;
 core,1;
  wf,6,1,0;
  state,3,1,2,3;save,6101.2;
  maxiter,400,400;
  maxdav,400,400;
 }
 {ci;
 occ,2,1,1,0,1,0,0,0;
  closed,1,0,0,0,0,0,0,0;
 core,1;
  wf,6,6,2;
  state,1;save,6102.2;
  maxiter,400,400;
  maxdav,400,400;
 }
 {ci;
 occ,2,1,1,0,1,0,0,0;
  closed,1,0,0,0,0,0,0,0;
 core,1;
 wf,6,7,2;
 state,1;save,6103.2;
maxiter,400,400;
  maxdav,400,400;
 }
 hlsdiag=[-37.76016,-37.705642,-37.705642,-37.65267,-37.760166,-37.760166]
 {ci;hlsmat,ls,6100.2,6101.2,6102.2,6103.2}
“
However, the Problem error interrupted at the beginning of the SOC
" *** Spin-orbit calculation ***
   ******************************

   Spin-orbit matrix elements
   ==========================

1PROGRAM * SEWLS (Spin-orbit & spin-spin integral evaluation)
 Modified from original SEWARD code by Alexander Mitrushchenkov
 Original version: December 2001, 2D-derivatives modifications: Stuttgart 2004

 The following spin-orbit components are calculated:
    Operator      Symmetry
      LSX            7
      LSY            6
      LSZ            4
 Integral cutoff:   0.10E-09
 Time for Seward_LS:       0.86 sec
 Record=   11290.1
 ? Error
 ? trying to reserve record in mpp_state=2
 ? The problem occurs in writem"
What the Problem for the SOC calculation?
Thanks for your answer!

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