[molpro-user] 2e Integrals

Ben Robinson robinben at uci.edu
Tue Apr 12 00:23:13 BST 2005


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

Thank you for your assistance,

Ben Robinson

More information about the Molpro-user mailing list