[molpro-user] About spin-orbital coupling calculation

[Hongyan Xiao]

Dear Wenli,

Thank you for your remaiding. However, the problem is not here. There may be 
a bug in molpro 2006. I am running a job using molpro 2010.

Best wishes,
Hongyan
 
 
 
 
 
 


-----Original Message-----
From: Zork Zou <zorkzou at yahoo.com.cn>
To: molpro-user at molpro.net, Hongyan Xiao <hyxiao at mail.ipc.ac.cn>
Date: Tue, 25 Oct 2011 04:51:46 +0800 (CST)
Subject: Re: [molpro-user] About spin-orbital coupling calculation

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/c13cd243/attachment.html>