[molpro-user] a question out of curiosity
Rajagopala Reddy seelam
srgreddyseelam at yahoo.co.in
Tue Jul 30 10:49:53 BST 2013
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
h 1 r(i)
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
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.
School of Chemistry
University of Hyderabad
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