[molpro-user] a question out of curiosity

Rajagopala Reddy seelam srgreddyseelam at yahoo.co.in
Wed Jul 31 12:55:16 BST 2013

It appears from the output file the position of memory card will not cause any problem.
The program restarted file 2 and read the orbitals from 2044.2. Then the job hung up.

It seams the Molpro version from Molpro2010.1.28.tar.gz has some problem in doing mrci calculation of H2.

Even a straight mrci calculation with the following input also hung 

***, mrci calculation
h 1 1.0}

The same job ran immediately with older version of Molpro from Molpro2010.1.tar.gz
After installing the new version, I should have tested the program with the command make test. 
Now I testing the program. It hung up at the test job allyl_cipt2.test

Thank you sir,
                                                                S.Rajagopala Reddy
                                                                                      Prof.Mahapatra lab
                                                                                      School of Chemistry
                                                                                  University of Hyderabad

 From: "Peterson, Kirk" <kipeters at wsu.edu>
To: Rajagopala Reddy seelam <srgreddyseelam at yahoo.co.in> 
Cc: molpro <molpro-user at molpro.net> 
Sent: Tuesday, 30 July 2013 7:20 PM
Subject: Re: [molpro-user] a question out of curiosity

I'm not sure if this is it or not, but the file directive should always appear after (!) the memory directive.  Is the same version of molpro being used in both cases?  At what point is the 2nd job hung?  Did it restart file 2?  Some more details are needed.  



On Jul 30, 2013, at 2:49 AM, Rajagopala Reddy seelam <srgreddyseelam at yahoo.co.in> wrote:

Dear Molpro users and developers
>To teach the usage of permanent files to my junior, I wrote the following input files.
>***,sample input for permanent files
>do i=1,4
>h 1 r(i)
>if (i.eq.1)then
>The successfully ran and terminated normally. Now using record no 2044.2 of h2-test.wfu file, 
>I gave input for Mrci calculation.
>***,demonstrating mrci calculation using wfu file
>h 1 1.0}
>!This bondlength 1.0 angstroms corresponds to i=4
>!so the mcscf wavefunction will be read from 2040.2+i=2044.2
>{mrci; wf,2,1,0;orbital,2044.2;}
>The job should be completed within minutes. Surprisingly, it is still running after two days.
>Can you please tell me, is there any error in the input file.
>                                                                S.Rajagopala Reddy
>                                                                                      Prof.Mahapatra lab
>                                                                                      School of Chemistry
>                                                                                  University of Hyderabad
>Molpro-user mailing list
>Molpro-user at molpro.net
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