[molpro-user] 2e Integrals
Ben Robinson
robinben at uci.edu
Tue Apr 12 00:23:13 BST 2005
Hello,
My name is Ben Robinson and I work in the theoretical chemical physics group
of Shaul Mukamel here at the University of California at Irvine. I recently
acquired an evaluation copy of MOLPRO and have a technical question
pertaining to my specific requirements.
I need to obtain the 2 electron integrals of the Coulomb type for further
calculations by my program. I know how to save file 1 and file 2 but these
files are readable only by MOLPRO. I also noticed many print options for 1
electron quantities but not for 2 electron quantities.
How can I print/load/use the 2 electron integrals for a molecule? I need
them in the atomic orbital basis set. This will only be an N squared
matrix.
Thank you for your assistance,
Ben Robinson
UCI
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