From: Godwin Amo-Kwao amokwao *
unm.edu
<owner-chemistry(a)ccl.net> To: "Foroutan-Nejad, Cina " <canyslopus(a)yahoo.co.uk>
Sent: Thursday, 5 July 2012,
20:04 Subject: CCL:G: single
point mp2 electron density request in Gaussian 03
Sent to CCL by: "Godwin Amo-Kwao" [amokwao(!)unm.edu] Hi, I
am trying to generate the electron density cube file from a single point
energy calculation using mp2 level of theory in Gaussian 03.
However
when I try to import the checkpoint file to generate the mp2 cube file it
appears to re-optimize the geometry at the HF level and I get this
error "Could not find Total MP2 Density on formatted checkpoint
file. Error termination via Lnk1e at Thu Jul 5 09:52:59
2012. Segmentation fault"
Is there a keyword I can use in
the route section to ask Gaussian to print out the electron density when
performing a SINGLE POINT calculation.
To clarify when I use the opt
keyword I get the electron density in the checkpoint file but I need it for
a single point calculation.
Thank you.
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