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

[Ang Shi Jun]

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?

Thanks!

Shi Jun Ang
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20161125/355f8822/attachment.html>