[molpro-user] About spin-orbital coupling calculation

[Zork Zou]

Hi, 
you made a mistake in your input. The record 3072.1 was not defined.
Wenli
--- On Mon, 10/24/11, Hongyan Xiao <hyxiao at mail.ipc.ac.cn> wrote:

From: Hongyan Xiao <hyxiao at mail.ipc.ac.cn>
Subject: [molpro-user] About spin-orbital coupling calculation
To: molpro-user at molpro.net
Date: Monday, October 24, 2011, 8:30 AM



 

Dear molpro-user,
 
I want to do a spin-orbital coupling calculation. First 
I used the example from molpro 2006 manual (SO calculation 
for the S-atom using the BP operator}, however, there is a error 
information when I carried on. The following is the input and output 
error information. 
 
input:
***,so calculation for the S-atom
geometry={s}

basis={spd,s,vtz}
{rhf;occ,3,2,2,,2; wf,16,4,2}
{multi
wf,16,4,2;wf,16,6,2;wf,16,7,2;wf,16,1,0;state,3;

wf,16,4,0;wf,16,6,0;wf,16,7,0}
{ci;wf,16,1,0;save,3010.1;state,3;noexc}

{ci;wf,16,4,0;save,3040.1;noexc}
{ci;wf,16,6,0;save,3060.1;noexc}

{ci;wf,16,7,0;save,3070.1;noexc}
{ci;wf,16,4,2;save,3042.1;noexc}

{ci;wf,16,6,2;save,3062.1;noexc}
{ci;wf,16,7,2;save,3070.1;noexc}
lsint
{ci;hlsmat,ls,3042.1,3062.1,3072.1}
{ci;hlsmat,ls,3010.1,3040.1,3060.1,3070.1,3042.1,3062.1,3072.1}


 
output error information:
1PROGRAM * SEWLS (Spin-orbit integral evaluation)
 Modified from original SEWARD code by Alexander Mitrushenkov

 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-06
 Time for Seward_LS:       2.33 
sec
         490724. SPIN-ORBIT 
INTEGRALS WRITTEN OUT IN      122 RECORDS ON 
RECORD     11290 OF FILE 1

 CPU time:      2.33 sec, REAL 
time:      2.43 sec
 Iseg 
=                         
5  Nseg 
=                         
3
 ? Error
 ? Address error: illegal segment number

 ? The problem occurs in LSSORT
 ERROR EXIT
 CURRENT STACK:      
MAIN

How to solve the problem? I hope for your help. Thank you very 
much.
 
Best wishes,
Hongyan

 
 
 
 
 
 


-----Inline Attachment Follows-----

_______________________________________________
Molpro-user mailing list
Molpro-user at molpro.net
http://www.molpro.net/mailman/listinfo/molpro-user
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20111025/b919cd40/attachment.html>