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

[Alexander Mitrushchenkov]

Hi,

Can you please provide full output, to see the molpro version and the 
run environment.

Best,

Alexander


Le 28/07/2017 à 16:06, der Anbeter des Geistes a écrit :
> 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!
>
>
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user


-- 
Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle
UMR 8208 CNRS
Université Paris-Est Marne-la-Vallée
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France

Phone:    +33(0)160957316
Fax:      +33(0)160957320
e-mail:   Alexander.Mitrushchenkov at u-pem.fr

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20170731/9619419e/attachment.html>