[molpro-user] Unable to retrieve the one-electron and two-electron integrals from *.int

Ang Shi Jun a0072211 at u.nus.edu
Fri Nov 25 06:46:56 CET 2016

Dear all,

I was trying to restart an SCF calculation with very large basis set(aVQZ), so it make sense to read the *.int file since that will take a considerable amount of time.

I have included the following lines in my input file for the previous calculation:

file,1,test.int    !allocate permanent integral file
file,2,test.wfu    !allocate permanent wave-function (dump) file

Despite that, the program re-calculated the one-electron and two-electron integrals instead of reading from the *.int file. The SCF calculations restarted from *.wfu though.

Anyone knows what went wrong?


Shi Jun Ang
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