How to install molpro2000.1 with integral-direct/mpp modules and other questions

Garold Murdachaew garold at
Wed Jun 6 21:35:17 BST 2001

Hello molpro users,

I am trying to do integral-direct calculations in molpro2000.1.  However,
when I use the gdirect directive I get the response that the direct module
is not installed.  I am also interested in using the mpp module.  Our
installation consisted of three files:

Do I also need the two additional module files
(as the INSTALL file suggests)?  Are they part of the normal installation?
I noticed that in our installed version the directories (with apparent
source files)
do exist.  Do I thus still need the two additional modules listed above or
do I just have to make changes to the CONFIG script?  If I do need these
two addtional modules how can I obtain them?  Is there an additional
charge?  How well do integral-direct and mpp programs perform for
frozen-core single-point SCF/MP2/MP4/CCSD(T) calculations using 400-800
basis functions (compared to conventional, single-processor runs)?

Thank you in advance for your attention.

ps:  One more (unrelated) question.  Are explicitly correlated methods
(e.g., MP2-R12, CCSD(T)-R12, etc.) available in molpro?  Are there any
plans to include them?  If not, does anybody know which programs implement
them?  For systems where FCI is not an option, how else can one estimate
the basis set incompleteness error?

Garold Murdachaew,
Graduate Student  
Dept. of Physics & Astronomy
University of Delaware
Newark, DE 19716 USA

phone:  +1 302 831 3512
fax:    +1 302 831 1637
email:  garold at

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