[molpro-user] a question out of curiosity

[Peterson, Kirk]

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.

regards,

-Kirk

On Jul 30, 2013, at 2:49 AM, Rajagopala Reddy seelam <srgreddyseelam at yahoo.co.in<mailto: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
file,2,h2-test.wfu
r=[0.7,0.8,0.9,1.0]angstrom
do i=1,4
hf_record(i)=2100.2+i
mc_record(i)=2040.2+i
geometry={angstrom
h
h 1 r(i)
}
if (i.eq.1)then
{hf;wf,2,1,0;orbital,hf_record(i);}
{multi;start,hf_record(i);wf,2,1,0;orbital,mc_record(i);}
else
{multi;start,mc_record(i-1);wf,2,1,0;orbital,mc_record(i);}
endif
enddo

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
file,2,h2-test.wfu
memory,100,m
angstrom
geometry={
h
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
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