direct vs. in core vs. disk i/o computations

Ludger Palm Ludger.Palm at lrz-muenchen.de
Thu Sep 5 15:47:49 BST 2002


Dear Molpro community,

I understand that Molpro may store the two-electron integrals on
disk or that it may do a "direct" computation by computing these
integrals again in every SCF/MCSCF computation.

On a machine with big memory, I might wish to compute these integrals
only once, but not write them to disk. Instead I could and would like 
to keep all the integrals in memory.

Can this be done with Molpro 2002.3 on an IBM Power4 computer?
If yes, how is it done?

-- 
With best regards
Mit freundlichen Gruessen

Ludger Palm


 Dr. Ludger Palm                           | Phone: +(0)89-289-28792
 Leibniz-Rechenzentrum der                 | Fax:   +(0)89-2809460     
 Bayerischen Akademie der Wissenschaften   | Email: palm at lrz.de       
 - High Performance Computing Group -      |                           
 Barer Strasse 21                          |                           
 80333 Muenchen                            | WWW: http://www.lrz.de    
 Germany                                   | Hotline: +(0)89-289-28800



More information about the Molpro-user mailing list