From owner-chemistry@ccl.net Fri Dec 18 09:18:01 2015 From: "Partha Sengupta anapspsmo(0)gmail.com" To: CCL Subject: CCL: restart option in Gaussian 09w Message-Id: <-51930-151218085045-32365-9AT4PsOJrUiMZ+GN6gms0A#%#server.ccl.net> X-Original-From: Partha Sengupta Content-Type: multipart/alternative; boundary=001a1145b6369de58205272c6c08 Date: Fri, 18 Dec 2015 19:20:37 +0530 MIME-Version: 1.0 Sent to CCL by: Partha Sengupta [anapspsmo..gmail.com] --001a1145b6369de58205272c6c08 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Does this command be placed in additional step ? Please show an example with freq option. On Fri, Dec 18, 2015 at 3:26 PM, Wojciech Kolodziejczyk dziecial(!) icnanotox.org wrote: > Try add keywords > # guess=3Dread geom=3Dcheckpoint > but you have to remove all cartesians or z-matrix from file before run. > W. > 17 gru 2015 18:37, "Partha Sengupta anapspsmo:-:gmail.com" < > owner-chemistry(0)ccl.net> napisa=C5=82(a): > >> Friends, I tried to complete a OPT=3DQST3 calculation but it failed for >> break in power supply. >> How can I use the restart option? >> >> %rwf=3Dmyrwf2b3lyp >> %chk=3D2b3lypTrans State 15 anthra.chk >> %mem=3D1500mb >> #b3lyp/6-31g(d) opt=3D(qst3 calcfc) >> 0 1 >> molecule specification >> >> ..... >> --Link1-- >> %rwf=3Dmyrwf2b3lyp >> %chk=3D2b3lypTrans State 15 anthra.chk >> %nosave >> %mem=3D1500mb >> #restart >> #b3lyp/6-31g(d) opt=3D(qst3 calcfc) >> >> 0 1 >> Partha >> >> -- >> >> >> *Dr. Partha Sarathi SenguptaAssociate ProfessorVivekananda Mahavidyalaya= , >> Burdwan* >> > --=20 *Dr. Partha Sarathi SenguptaAssociate ProfessorVivekananda Mahavidyalaya, Burdwan* --001a1145b6369de58205272c6c08 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Does this command be placed in additional step ? Please sh= ow an example with freq option.


On Fri, Dec 18, 2015 at 3:26 PM, Wojciec= h Kolodziejczyk dziecial(!)icnanotox.org <owner-chemistry#ccl.net> wrote:

Try add keywords
# guess=3Dread geom=3Dcheckpoint
but you have to remove all cartesians or z-matrix from file before run.
W.

17 gru 2015 18:37, "Partha Sengupta anapsps= mo:-:gmail.com" <= ;owner-chemi= stry(0)ccl.net> napisa=C5=82(a):
Friends, I tried to complete= a OPT=3DQST3 calculation but it failed for break in power supply.
How can I use the restart option?

%rwf=3Dmyrwf2b= 3lyp
%chk=3D2b3lypTrans State 15 anthra.chk
%mem=3D1500mb
#b3lyp/6= -31g(d) opt=3D(qst3 calcfc)
0 1
=C2=A0molecule specification
.....
--Link1--
%rwf=3Dmyrwf2b3lyp
%chk=3D2b3lypTrans State = 15 anthra.chk
%nosave
%mem=3D1500mb
#restart
#b3lyp/6-31g(d) op= t=3D(qst3 calcfc)

0 1
Partha

-- <= br>
Dr. Partha Sarathi Sengupta
Asso= ciate Professor
Vivekananda Mahavidyalaya, Burdwan
<= /div>



--
=
Dr. Partha S= arathi Sengupta
Associate Professor
Vivekananda Mahavidyalaya, Burdwa= n
--001a1145b6369de58205272c6c08--