From owner-chemistry@ccl.net Wed Oct 7 01:11:00 2009 From: "abhishekdc~~chem.iitb.ac.in" To: CCL Subject: CCL: TS optimization Message-Id: <-40432-091007010713-25004-jlxpyt9Y/CgpJL3xeq66Pw{=}server.ccl.net> X-Original-From: abhishekdc*o*chem.iitb.ac.in Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Wed, 7 Oct 2009 09:42:38 +0530 (IST) MIME-Version: 1.0 Sent to CCL by: abhishekdc(_)chem.iitb.ac.in Thaks vero...will let you know > Hi, > I would increase the memory with %mem=512mb, for example, or similar, > depending how big is your system. > Vero > > > 2009/10/6 Abhishek Dutta Chowdhury abhishekdc(!)chem.iitb.ac.in < > owner-chemistry-*-ccl.net> > >> >> Sent to CCL by: "Abhishek Dutta Chowdhury" >> [abhishekdc{=}chem.iitb.ac.in] >> Hello All, >> I am facing problem during optimization of transition state. My job >> automatically stops just after 1st cycle but I did not find any error >> message within output file. My input file: >> >> #B3LYP/gen opt=(TS,NoEigenTest,CalcFc) Nosymm Pseudo=Read formcheck GF >> INPUT IOp(6/7=3) >> >> #P GFPRINT >> >> peroxo_TS >> >> Charge = 0 Multiplicity = 1 >> >> Coordinates and so on..... >> >> >> Please help me regarding my problem. Can anybody tell me where the >> problem >> lies? >> >> Thanks in advance. >> >> Sincerely, >> Abhishek> >> >> > From owner-chemistry@ccl.net Wed Oct 7 14:20:01 2009 From: "sobereva sobjubao*yahoo.com.cn" To: CCL Subject: CCL:G: Help on calculating Molecular Electrostatic Potential ... Message-Id: <-40433-091007140400-13877-4hPUVTgXOF6FXrfBj3gHyA^_^server.ccl.net> X-Original-From: sobereva Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 Date: Thu, 8 Oct 2009 01:03:39 +0800 (CST) MIME-Version: 1.0 Sent to CCL by: sobereva [sobjubao__yahoo.com.cn] Hello, My program GsGrid v1.6 can extract points that are on the isosurface you de= fined. But you have to input a Gaussian cube file, GsGrid can't compute MEP= from fchk directly. GsGrid v1.6 download link http://ifile.it/qvjo2bh/gsgrid1.6.rar For example, you want to extract points that are on the isosurface of value= 0.002 from a.cub, start up gsgrid and input: a.cub //Input cube file name 11 //Select function 11 0.02,0.02 //Define an isosurface with value 0.02. By default, deviation = of 3% is allowed (Namely lower limit and upper limit are 0.0194 and 0.0206 = respectively). Then gsgrid will output a file named output.txt in current directory. This = file include coordinate and value of points that are on the isosurface of v= alue 0.02. You'd better use middle-grid or fine-grid cube file as input fil= e. You can also map a cube file to an isosurface defined by another cube file = and then extract points on the isofurface, see function 12 of gsgrid. Tian Lu --- On Tue, 10/6/09, Yangsoo Kim vsmember() gmail.com wrote: > From: Yangsoo Kim vsmember() gmail.com > Subject: CCL:G: Help on calculating Molecular Electrostatic Potential ... > To: "Lu, Tian " > Date: Tuesday, October 6, 2009, 1:59 PM >=20 >=20 >=20 > =20 > =20 >=20 >=20 >=20 >=20 >=20 >=20 > =20 >=20 >=20 >=20 > Dear > All,=20 >=20 >=20 > =C2=A0=20 >=20 > I=E2=80=99m > looking for software or computer code which calculates and > prints out the > values of Molecular Electrostatic Potential using G03 fchk > file at a certain predetermined > isovalue, e.g., 0.02, as an input. I know there are many > visualization programs > that can display the Molecular Electrostatic Potential > Surface at certain level > of isovalue, but what actually I need is the values of the > Molecular > Electrostatic Potential, not visualization. > =20 >=20 >=20 > =C2=A0=20 >=20 > It > would be great if the code or the software can > automatically generates the > meshes reasonably and calculates the Molecular > Electrostatic Potential > automatically from G03 fchk file, so that I can avoid > generating G03 cube file > which takes a bit of long time.=20 >=20 >=20 > =C2=A0=20 >=20 > Any > comment or clue will greatly be > appreciated.=20 >=20 >=20 > =C2=A0=20 >=20 > Many > thanks in advance,=20 >=20 >=20 > =C2=A0=20 >=20 > Sincerely, >=20 >=20 >=20 > =C2=A0=20 >=20 > Yangsoo > Kim, Ph.D.=20 >=20 >=20 > =C2=A0=20 >=20 >=20 >=20 > =20 >=20 >=20 > =0A=0A=0A From owner-chemistry@ccl.net Wed Oct 7 19:44:01 2009 From: "Green Power powergreen]~[gmail.com" To: CCL Subject: CCL: GAMESS-US and XMVB Message-Id: <-40434-091007194153-27036-o2DZuQcbvSpEAgwV5k6flQ---server.ccl.net> X-Original-From: Green Power Content-Type: multipart/alternative; boundary=00c09f93d80b1dddf1047560c754 Date: Wed, 7 Oct 2009 19:33:44 -0400 MIME-Version: 1.0 Sent to CCL by: Green Power [powergreen*gmail.com] --00c09f93d80b1dddf1047560c754 Content-Type: text/plain; charset=ISO-8859-1 Hello, All, Can you tell me if the XMVB program is incorporated in GAMESS-US? If so, can you show me an example how to do the VB calculations. Thank you in advance. Tian --00c09f93d80b1dddf1047560c754 Content-Type: text/html; charset=ISO-8859-1 Hello, All,

Can you tell me if the XMVB program is incorporated in GAMESS-US? If so, can you show me an example how to do the VB calculations.
Thank you in advance.

Tian --00c09f93d80b1dddf1047560c754--