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Subject: RE: [NWCHEM] set task problem
Date: Thu, 5 Jun 2008 09:01:58 -0700
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Thread-Topic: [NWCHEM] set task problem
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From: "Govind, Niri" <niri.govind@pnl.gov>
To: "Huang, Yiqun" <yiqun.huang@ttu.edu>, <nwchem-users@emsl.pnl.gov>
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Hi Yiqun,

You need to use the following instead

For energies:

task mp2 =20
Or
task mp2 energy


for gradients:

task mp2 gradient=20


Best,
-Niri


-----Original Message-----
From: owner-nwchem-users@emsl.pnl.gov
[mailto:owner-nwchem-users@emsl.pnl.gov] On Behalf Of Huang, Yiqun
Sent: Thursday, June 05, 2008 8:05 AM
To: nwchem-users@emsl.pnl.gov
Subject: [NWCHEM] set task problem

Hi All,=20
=20
When I tried to run MP2 energy calculation (interfaced with venus), I
got the err message saying that "the thoery is not specified". I pasted
my nw input file below. Could somebody help me?
=20
thanks in advance
=20
yiqun huang
texas Tech university
=20
nw input file:
=20
memory 800mb
print none
charge 0
 basis
* library 6-31+G*
end
=20
MP2
freeze atomic core
end
=20
set task: theory MP2