CCL:G: Gaussian 09 PCM calculation output



 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>