From owner-chemistry@ccl.net Tue Dec 15 16:03:01 2015 From: "kiran k kd2f%mtmail.mtsu.edu" To: CCL Subject: CCL:G: how to freeze in gaussian Message-Id: <-51919-151215141550-6730-1uz/jOJurGVF/2q5chEdgQ\a/server.ccl.net> X-Original-From: "kiran k" Date: Tue, 15 Dec 2015 14:15:49 -0500 Sent to CCL by: "kiran k" [kd2f..mtmail.mtsu.edu] Dear CCLusers, Could anyone suggest how to find interaction energy between formaldehyde and fluoride ion in gaussian using z-matrix, by keeping the distance constant. After the calculation, the distance changed. Here is my example input look like ---------------------------------------------------------------------- #P B3LYP/6-31+G* opt Test Geometry Optimization -1 1 C O 1 r2 F 1 r3 2 a3 H 1 r4 2 a4 3 d4 H 1 r5 2 a5 3 d5 Variables: r2= 1.2246 a3= 90.00 r4= 1.1017 a4= 122.24 d4= 354.18 r5= 1.1017 a5= 122.24 d5= 174.18 constant: r3= 2.5000 Thank you in advance From owner-chemistry@ccl.net Tue Dec 15 17:34:01 2015 From: "Vitaly V. Chaban vvchaban|,|gmail.com" To: CCL Subject: CCL:G: how to freeze in gaussian Message-Id: <-51920-151215172339-7594-EBDBcjz64yYBfQ+sGABRNA-#-server.ccl.net> X-Original-From: "Vitaly V. Chaban" Content-Type: multipart/alternative; boundary=001a114b387e7a00860526f73dfd Date: Tue, 15 Dec 2015 20:22:54 -0200 MIME-Version: 1.0 Sent to CCL by: "Vitaly V. Chaban" [vvchaban:-:gmail.com] --001a114b387e7a00860526f73dfd Content-Type: text/plain; charset=UTF-8 see SCAN keyword On Tue, Dec 15, 2015 at 5:15 PM, kiran k kd2f%mtmail.mtsu.edu < owner-chemistry=ccl.net> wrote: > > Sent to CCL by: "kiran k" [kd2f..mtmail.mtsu.edu] > Dear CCLusers, > > Could anyone suggest how to find interaction energy between formaldehyde > and > fluoride ion in gaussian using z-matrix, by keeping the distance constant. > After the calculation, the distance changed. Here is my example input look > like > ---------------------------------------------------------------------- > #P B3LYP/6-31+G* opt Test > > Geometry Optimization > > -1 1 > C > O 1 r2 > F 1 r3 2 a3 > H 1 r4 2 a4 3 d4 > H 1 r5 2 a5 3 d5 > Variables: > r2= 1.2246 > a3= 90.00 > r4= 1.1017 > a4= 122.24 > d4= 354.18 > r5= 1.1017 > a5= 122.24 > d5= 174.18 > constant: > r3= 2.5000 > > Thank you in advance> > > --001a114b387e7a00860526f73dfd Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
see SCAN keyword










On Tue, D= ec 15, 2015 at 5:15 PM, kiran k kd2f%mtm= ail.mtsu.edu <owner-chemistry=ccl.net> wrote:
<= blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1px= #ccc solid;padding-left:1ex">
Sent to CCL by: "kiran=C2=A0 k" [kd2f..mtmail.mtsu.edu]
Dear CCLusers,

Could anyone suggest how to find interaction energy between formaldehyde an= d
fluoride ion in gaussian using z-matrix, by keeping the distance constant.<= br> After the calculation, the distance changed. Here is my example input look<= br> like
=C2=A0---------------------------------------------------------------------= -
#P B3LYP/6-31+G* opt Test

Geometry Optimization

-1 1
C
O=C2=A0 1=C2=A0 r2
F=C2=A0 1=C2=A0 r3=C2=A0 2=C2=A0 a3
H=C2=A0 1=C2=A0 r4=C2=A0 2=C2=A0 a4=C2=A0 3=C2=A0 d4
H=C2=A0 1=C2=A0 r5=C2=A0 2=C2=A0 a5=C2=A0 3=C2=A0 d5
Variables:
r2=3D 1.2246
a3=3D=C2=A0 90.00
r4=3D 1.1017
a4=3D 122.24
d4=3D 354.18
r5=3D 1.1017
a5=3D 122.24
d5=3D 174.18
constant:
r3=3D 2.5000

Thank you in advance



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--001a114b387e7a00860526f73dfd-- From owner-chemistry@ccl.net Tue Dec 15 19:37:01 2015 From: "Sofia Vasilakaki svasilak(-)chem.uoa.gr" To: CCL Subject: CCL:G: how to freeze in gaussian Message-Id: <-51921-151215184509-14277-6b+P/mbCMAU+jTA7HBNePg^^^server.ccl.net> X-Original-From: "Sofia Vasilakaki" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=utf-8 Date: Wed, 16 Dec 2015 01:45:02 +0200 MIME-Version: 1.0 Sent to CCL by: "Sofia Vasilakaki" [svasilak%a%chem.uoa.gr] Hi, There are a few things you might want to try. Usually 'nosymm' keyword will keep the atoms fixed during opt. 'modredundant' usually works for me. There are some examples here http://www.gaussian.com/g_tech/g_ur/k_opt.htm (scroll down) in case you haven't seen them. Here http://www.ccl.net/chemistry/resources/messages/2004/06/02.007-dir/ is an older thread. Cheers, Sofia V. > > Sent to CCL by: "kiran k" [kd2f..mtmail.mtsu.edu] > Dear CCLusers, > > Could anyone suggest how to find interaction energy between formaldehyde > and > fluoride ion in gaussian using z-matrix, by keeping the distance constant. > After the calculation, the distance changed. Here is my example input look > like > ---------------------------------------------------------------------- > #P B3LYP/6-31+G* opt Test > > Geometry Optimization > > -1 1 > C > O 1 r2 > F 1 r3 2 a3 > H 1 r4 2 a4 3 d4 > H 1 r5 2 a5 3 d5 > Variables: > r2= 1.2246 > a3= 90.00 > r4= 1.1017 > a4= 122.24 > d4= 354.18 > r5= 1.1017 > a5= 122.24 > d5= 174.18 > constant: > r3= 2.5000 > > Thank you in advance> > >