[molpro-user] How to resolve the worring in SOC calculation
der Anbeter des Geistes
945129408 at qq.com
Fri Jul 28 16:06:47 CEST 2017
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!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20170728/fc97a58b/attachment.html>
More information about the Molpro-user
mailing list