CCL:G: Gaussian 09 PCM calculation output
- From: Gonzalo Jiménez-Osés
<gonzalo.jimenez-.-unirioja.es>
- Subject: CCL:G: Gaussian 09 PCM calculation output
- Date: Wed, 17 Feb 2010 15:57:57 +0100
Sent to CCL by: =?iso-8859-1?Q?Gonzalo_Jim=E9nez-Os=E9s?=
[gonzalo.jimenez#,#unirioja.es]
Dear Hyungjun,
Have you tried to read the keywords section of the G09 users's manual?
Some
changes have been made in the PCM subroutines and one usually should
read
the manual (at least the part one wants to use) BEFORE submitting jobs
and
asking the CCL when the first (trivial) problem arise. Otherwise, and
in the
case that reading the manual was too painful and boring, one should ask
the
Gaussian help service because you have paid for it (supossedly). It
should
be remembered that the CCL is not the Gaussian (nor any other specific
software) user's list or help service. Others are paid for doing that
job.
As an exception, I'm going to give you an answer, only to illustrate
what
happens when one spend just a couple of minutes searching and reading.
Your
question is clearly addressed in the SCRF section of the manual (you
can go
directly to the end):
******
PCM Energy. In general, energy output from the default SCRF method
appears
in the normal way within the output file. For example, here are the
sections
of the output file containing the predicted energy from a Hartree-Fock
and
from an MP2 PCM calculation:
Hartree-Fock SCRF calculation:
SCF Done: E(RHF) = -99.4687828290 A.U. after 8 cycles
Convg = 0.2586D-08 -V/T = 2.0015
MP2 SCRF calculation: E2 = -0.1192799427D+00 EUMP2 =
-0.99584491345297D+02
The predicted energy in solution includes all computed corrections
(unlike
in Gaussian 03 output).
******
I honestly think that it simply takes less time to search in the
manual
(it's also freely available online) that writing an email to the whole
community.
My two cents,
Gonzalo
--------------------------------------------------
From: "Hyungjun Kim hyungjun96*kaist.ac.kr"
<owner-chemistry{}ccl.net>
Sent: Wednesday, February 17, 2010 1:16 PM
To: "Osés,GonzaloJiménez"
<gonzalo.jimenez{}unirioja.es>
Subject: CCL: Gaussian 09 PCM calculation output
Sent to CCL by: "Hyungjun Kim" [hyungjun96:kaist.ac.kr]
Dear CCL users,
I used G09 program to calculate the solvation energy of metal complexes.
There are, however, some problems.
The calculation is done, but there are no PCM results.
Here is my input. Do you have any idea?
Basis sets and ECP are omitted.
************
%chk=01.B3LYP.solv.water.chk
%mem=10GB
%nproc=4
#P B3LYP/gen gfinput pseudo=read SP SCRF=(pcm,Solvent=Water)
Solvation energy in water
-4 1
26 0.000000 0.000000 0.000000
6 0.000000 0.000000 2.035581
7 0.000000 0.000000 3.218785
6 0.000000 2.035581 0.000000
7 0.000000 3.218785 0.000000
6 0.000000 -2.035581 0.000000
7 0.000000 -3.218785 0.000000
6 2.035581 0.000000 0.000000
7 3.218785 0.000000 0.000000
6 0.000000 0.000000 -2.035581
7 0.000000 0.000000 -3.218785
6 -2.035581 0.000000 0.000000
7 -3.218785 0.000000 0.000000>