From owner-chemistry $#at#$ ccl.net Tue Apr 24 12:07:00 2012 From: "Mehboob Alam mehboob.cu-*-gmail.com" To: CCL Subject: CCL:G: G09 ReadOptimize question Message-Id: <-46778-120424120507-21991-eoJWfQ1igQWhhmqYRQgSyQ:-:server.ccl.net> X-Original-From: Mehboob Alam Content-Type: multipart/alternative; boundary=f46d042c6b9778d20504be6eea9b Date: Tue, 24 Apr 2012 18:04:56 +0200 MIME-Version: 1.0 Sent to CCL by: Mehboob Alam [mehboob.cu+*+gmail.com] --f46d042c6b9778d20504be6eea9b Content-Type: text/plain; charset=ISO-8859-1 Hi Manuel, If you want to optimize the position of H-atoms only, keeping other atoms intact then one way is to do partial optimization. you can use # popt b3lyp/sto-3g as your route section. You need to put a -1 after the atom symbol, for the atoms you want to keep frozen and 0 for the atoms which are needed to optimize. You can search the gaussian manual for details about "popt" option. Hope this will help. Good luck, Mehboob On Tue, Apr 24, 2012 at 11:33 AM, Manuel Fernandes 0occam]^[gmail.com < owner-chemistry++ccl.net> wrote: > Hi everyone, > > Silly question. I am currently trying to use G09 to optimize the H > positions on a structure of interest without success. I have the following > in the input file: > > ************************************************************** > %chk=di3.chk > %nproc=4 > # B3LYP/STO-3G Opt=ReadOpt > > Di3 Restraints Test Calc > > 0 1 > S 4.539427 14.265382 4.065973 > S 7.312779 16.132727 2.561653 > . > . > H 5.359781 20.854661 8.778371 > H 4.984391 21.577421 7.214152 > > atoms=H notatoms=C N O S > ************************************************************** > > With this I get the following error: > > ************************************************************** > --------------------------- > # B3LYP/STO-3G* Opt=ReadOpt > --------------------------- > QPErr --- A syntax error was detected in the input line. > # B3LYP/STO-3G* Opt=ReadOpt > ' > Last state="OPT1" > TCursr=45589 LCursr= 20 > Error termination via Lnk1e in /home/gaussian//g09/l1.exe at Tue Apr 24 > 09:33: > Job cpu time: 0 days 0 hours 0 minutes 0.1 seconds. > File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 > Scr= > ************************************************************** > > G09 seems to indicate that the issue is with ReadOpt but I am using the > option as advertised in the G09 manual or at least I think so. I've also > tried ReadFreeze and ReadOptimize. [ > http://www.gaussian.com/g_tech/g_ur/k_opt.htm] > > Any ideas? > > Thanking you in advance, > > Manuel Fernandes > > --f46d042c6b9778d20504be6eea9b Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Hi Manuel,

<= /div>
If you want to optimize the position of H-a= toms only, keeping other atoms intact then one way is to do partial optimiz= ation. you can use

# popt b3ly= p/sto-3g=A0

as your route section. You need to put a -1 after the atom symbol, fo= r the atoms you want to keep frozen and 0 for the atoms which are needed to= optimize. You can search the gaussian manual for details about "popt&= quot; option.

Hope this w= ill help.

Good luck,
Mehboob

On Tue, Apr 24, 2012 at 11:33 AM, Manuel Fer= nandes 0occam]^[gmail.com <owner-ch= emistry++ccl.net> wrote:
Hi everyone,

Silly question. I am cur= rently trying to use G09 to=20 optimize the H positions on a structure of interest without success. I=20 have the following in the input file:

******************************= ********************************
%chk=3Ddi3.chk
%nproc=3D4
# B3LYP/STO-3G Opt=3DReadOpt

Di3 Res= traints Test Calc

0 1
S=A0=A0=A0=A0=A0=A0 4.539427=A0=A0 14.26538= 2=A0=A0=A0 4.065973
S=A0=A0=A0=A0=A0=A0 7.312779=A0=A0 16.132727=A0=A0= =A0 2.561653
.
.
H=A0=A0=A0=A0=A0=A0 5.359781=A0=A0 20.854661=A0= =A0=A0 8.778371
H=A0=A0=A0=A0=A0=A0 4.984391=A0=A0 21.577421=A0=A0=A0 7.214152

atoms= =3DH notatoms=3DC N O S
************************************************= **************

With this I get the following error:

*********= *****************************************************
=A0---------------------------
=A0# B3LYP/STO-3G* Opt=3DReadOpt
=A0--= -------------------------
=A0QPErr --- A syntax error was detected in th= e input line.
=A0# B3LYP/STO-3G* Opt=3DReadOpt
=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 '=
=A0Last state=3D"OPT1"
=A0TCursr=3D45589 LCursr=3D=A0=A0 20=A0Error termination via Lnk1e in /home/gaussian//g09/l1.exe at Tue Apr 24= 09:33:
=A0Job cpu time:=A0 0 days=A0 0 hours=A0 0 minutes=A0 0.1 second= s.
=A0File lengths (MBytes):=A0 RWF=3D=A0=A0=A0=A0=A0 5 Int=3D=A0=A0=A0= =A0=A0 0 D2E=3D=A0=A0=A0=A0=A0 0 Chk=3D=A0=A0=A0=A0=A0 1 Scr=3D
**************************************************************

G09 seems to indicate that the issue is with ReadOpt but I am using the=20 option as advertised in the G09 manual or at least I think so. I've als= o tried ReadFreeze and ReadOptimize. [http://www.gaussian.com/g_tech/g_ur/k= _opt.htm]

Any ideas?

Thanking you in advance,

Manuel Fernandes
<= br>

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