From owner-chemistry@ccl.net Wed Feb 17 12:21:01 2010 From: "Esteban Gabriel Vega Hissi egvega^gmail.com" To: CCL Subject: CCL:G: Gaussian 09 PCM calculation output Message-Id: <-41274-100217103020-15010-tlvfyTwp/KULOfHT0EValw:server.ccl.net> X-Original-From: Esteban Gabriel Vega Hissi Content-Type: multipart/alternative; boundary=0016e6db2b1c78c849047fcd86df Date: Wed, 17 Feb 2010 12:29:47 -0300 MIME-Version: 1.0 Sent to CCL by: Esteban Gabriel Vega Hissi [egvega]-[gmail.com] --0016e6db2b1c78c849047fcd86df Content-Type: text/plain; charset=ISO-8859-1 Hi, It's nothing wrong, just G09 works different from 03 for SCRF calculation. http://www.gaussian.com/g_tech/g_ur/k_scrf.htm Esteban 2010/2/17 Hyungjun Kim hyungjun96*kaist.ac.kr > > 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> > > --0016e6db2b1c78c849047fcd86df Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi,

It's nothing wrong, just G09 works different from 03 for SC= RF calculation.

http://www.gaussian.com/g_tech/g_ur/k_scrf.htm

Esteban

2010/2/17 Hyungjun Kim hyungjun96*kaist.ac.kr <owner-chemistry::ccl.net>

Sent to CCL by: "Hyungjun =A0Kim" [hyungjun96:kaist.ac.kr]
Dear CCL users,

=A0I used G09 program to calculate the solvation energy of metal complexes.=

=A0There are, however, some problems.

=A0The calculation is done, but there are no PCM results.

=A0Here is my input. Do you have any idea?

=A0Basis sets and ECP are omitted.


************
%chk=3D01.B3LYP.solv.water.chk
%mem=3D10GB
%nproc=3D4
#P B3LYP/gen gfinput pseudo=3Dread SP SCRF=3D(pcm,Solvent=3DWater)

Solvation energy in water

-4 1
=A026 0.000000 0.000000 0.000000
=A06 0.000000 0.000000 2.035581
=A07 0.000000 0.000000 3.218785
=A06 0.000000 2.035581 0.000000
=A07 0.000000 3.218785 0.000000
=A06 0.000000 -2.035581 0.000000
=A07 0.000000 -3.218785 0.000000
=A06 2.035581 0.000000 0.000000
=A07 3.218785 0.000000 0.000000
=A06 0.000000 0.000000 -2.035581
=A07 0.000000 0.000000 -3.218785
=A06 -2.035581 0.000000 0.000000
=A07 -3.218785 0.000000 0.000000



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