[molpro-user] a question out of curiosity

[Rajagopala Reddy seelam]

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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