From owner-chemistry@ccl.net Fri Dec 18 08:09:01 2015 From: "Wojciech Kolodziejczyk dziecial(!)icnanotox.org" To: CCL Subject: CCL: restart option in Gaussian 09w Message-Id: <-51928-151218045614-17312-0OBvB4FGENHgK7RcBoHSnA^_^server.ccl.net> X-Original-From: Wojciech Kolodziejczyk Content-Type: multipart/alternative; boundary=001a1139e45cfe69a705272925be Date: Fri, 18 Dec 2015 10:56:08 +0100 MIME-Version: 1.0 Sent to CCL by: Wojciech Kolodziejczyk [dziecial[a]icnanotox.org] --001a1139e45cfe69a705272925be Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable 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 a 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* > --001a1139e45cfe69a705272925be Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

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-chemistry a ccl.net> napisa=C5=82(a):<= br type=3D"attribution">

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 anth= ra.chk
%mem=3D1500mb
#b3lyp/6-31g(d) opt=3D(qst3 calcfc)
0 1
=C2=A0molecule specification

.....
--Link1--
%rwf=3Dmyrwf= 2b3lyp
%chk=3D2b3lypTrans State 15 anthra.chk
%nosave
%mem=3D1500m= b
#restart
#b3lyp/6-31g(d) opt=3D(qst3 calcfc)

0 1
Pa= rtha

--
= Dr. Partha Sarathi Sengupta
Associate Professor
Vivekananda Mahavidya= laya, Burdwan

--001a1139e45cfe69a705272925be-- From owner-chemistry@ccl.net Fri Dec 18 08:44:01 2015 From: "AMEERUL HAZEEQ HASHIM STUDENT hazeeqhere|-|siswa.um.edu.my" To: CCL Subject: CCL: restart option in Gaussian 09w Message-Id: <-51929-151218055723-20977-/7sWIbd8AYk9zKYASAjF2Q-x-server.ccl.net> X-Original-From: AMEERUL HAZEEQ HASHIM STUDENT Content-Type: multipart/alternative; boundary=001a114266869c019a05272a00d1 Date: Fri, 18 Dec 2015 18:57:15 +0800 MIME-Version: 1.0 Sent to CCL by: AMEERUL HAZEEQ HASHIM STUDENT [hazeeqhere!A!siswa.um.edu.my] --001a114266869c019a05272a00d1 Content-Type: text/plain; charset=UTF-8 under link 1 If you specify %rwf=myrwf2b3lyp you should put %nosave right underneath it. Hence, it will not save the rwf file if no error termination. If your calculation terminates, simply write: %chk=2b3lypTrans State 15 anthra.rwf %rwf=myrwf2b3lyp %nosave This will resume your calculation. Best regard, *Ameerul Hazeeq Hashim* Research Assistant FD-L3-5, Department of Chemistry, Faculty of Science University of Malaya, 50603 Kuala Lumpur, Malaysia On Fri, Dec 18, 2015 at 8:06 AM, Vitaly V. Chaban vvchaban^gmail.com < owner-chemistry(!)ccl.net> wrote: > #b3lyp/6-31g(d) opt=(qst3 calcfc, RESTART) > > > > > On Thu, Dec 17, 2015 at 1:19 PM, Partha Sengupta anapspsmo:-:gmail.com < > owner-chemistry|ccl.net> wrote: > >> Friends, I tried to complete a OPT=QST3 calculation but it failed for >> break in power supply. >> How can I use the restart option? >> >> %rwf=myrwf2b3lyp >> %chk=2b3lypTrans State 15 anthra.chk >> %mem=1500mb >> #b3lyp/6-31g(d) opt=(qst3 calcfc) >> 0 1 >> molecule specification >> >> ..... >> --Link1-- >> %rwf=myrwf2b3lyp >> %chk=2b3lypTrans State 15 anthra.chk >> %nosave >> %mem=1500mb >> #restart >> #b3lyp/6-31g(d) opt=(qst3 calcfc) >> >> 0 1 >> Partha >> >> -- >> >> >> *Dr. Partha Sarathi SenguptaAssociate ProfessorVivekananda Mahavidyalaya, >> Burdwan* >> > > --001a114266869c019a05272a00d1 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

under link 1

If you specify=C2=A0%rwf=3Dmyrwf2b3lyp
you should put=C2=A0%nosave right underneath it. Hence, it will not save = the rwf file if no error termination.

If your calculation terminates= , simply write:

%chk=3D2b3ly= pTrans State 15 anthra.rwf
%rwf= =3Dmyrwf2b3lyp
%nosave

This will resume your calculation.

Best regard,

<= b>Ameerul Hazeeq Hashim
Research Assistant

FD-L3-5, Department of Chemistry, Faculty of Science

U= niversity of Malaya, 50603 Kuala Lumpur, Malaysia

On Fri, Dec 18, 2015 at 8:06 AM, Vitaly V. C= haban vvchaban^gmail.com <owner-che= mistry(!)ccl.net> wrote:

#b3lyp/6-31g(d) opt=3D(qst3 calcfc, RESTART)

= On Thu, Dec 17, 2015 at 1:19 PM, Partha Sengupta anapspsmo:-:gmail.com <owner-chemistry|cc= l.net> wrote:
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
=C2=A0molecule 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 Sengupta
Associate Professor
Vivekananda Ma= havidyalaya, Burdwan

--001a114266869c019a05272a00d1-- 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-- From owner-chemistry@ccl.net Fri Dec 18 15:22:01 2015 From: "Lufeng Zou g09gv5~~gmail.com" To: CCL Subject: CCL:G: how to freeze in gaussian Message-Id: <-51931-151217194642-25878-l3HXqVfz85jSYuyRUniL6g**server.ccl.net> X-Original-From: Lufeng Zou Content-Type: text/plain; charset=UTF-8 Date: Thu, 17 Dec 2015 19:46:34 -0500 MIME-Version: 1.0 Sent to CCL by: Lufeng Zou [g09gv5[#]gmail.com] Hello Kiran: By default the redundant internal coordinate system is used, so it converts the Z-matrix to redundant internal coordinates, ignoring the constraints. Please replace "Opt" with "Opt=Z-matrix" so the program will use Z-matrix instead. Lufeng Zou, Ph.D. Technical Support Gaussian, Inc. help#gaussian.com On Tue, Dec 15, 2015 at 2:15 PM, kiran k kd2f%mtmail.mtsu.edu 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> > From owner-chemistry@ccl.net Fri Dec 18 15:57:01 2015 From: "Igors Mihailovs igorsm!=!cfi.lu.lv" To: CCL Subject: CCL: restart option in Gaussian 09w Message-Id: <-51932-151218121755-22765-Czqsf6f/SsQTULyy08p/Mg]![server.ccl.net> X-Original-From: Igors Mihailovs Content-Type: multipart/alternative; boundary="=_97677b1cb851566aa615958b323a93e2" Date: Fri, 18 Dec 2015 19:17:49 +0200 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igorsm.:.cfi.lu.lv] --=_97677b1cb851566aa615958b323a93e2 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII Dear Partha, I suppose You just need to replace the failed step with %rwf=myrwf2b3lyp %chk=2b3lypTrans State 15 anthra.chk %mem=1500mb # Restart --Link1-- (all the next steps, if any, should be simply copied here > from the original file) With best wishes, Igors Mihailovs (engineer) Institute of Solid State Physics University of Latvia --=_97677b1cb851566aa615958b323a93e2 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=UTF-8

Dear Partha,

I suppose You just need to replace the failed step with

%r= wf=3Dmyrwf2b3lyp
%chk=3D2b3lypTrans State 15 anthra.chk
%mem=3D15= 00mb

# Restart

--Link1--

(all the next steps, if any, should be simply copied here from the original= file)

With best wishes,

Igors Mihailovs (engineer)

Institute of Solid State Physics

University of Latvia

--=_97677b1cb851566aa615958b323a93e2-- From owner-chemistry@ccl.net Fri Dec 18 16:32:01 2015 From: "Lufeng Zou g09gv5:+:gmail.com" To: CCL Subject: CCL:G: restart option in Gaussian 09w Message-Id: <-51933-151218123547-10724-4uGTzZ3Gjx/ydLVHW9OUzA{=}server.ccl.net> X-Original-From: Lufeng Zou Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Fri, 18 Dec 2015 12:35:40 -0500 MIME-Version: 1.0 Sent to CCL by: Lufeng Zou [g09gv5###gmail.com] Dear Professor Sengupta: Frequency and optimization are restarted differently. It is summarized in the FAQ: http://www.gaussian.com/g_blog/faq2.htm For your specific question, I've just sent you a reply, please check the email. Thank you. Lufeng Zou, Ph.D. Technical Support Gaussian, Inc. help*_*gaussian.com On Fri, Dec 18, 2015 at 8:50 AM, Partha Sengupta anapspsmo(0)gmail.com wrote: > 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=read geom=checkpoint >> 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" >> napisał(a): >>> >>> Friends, I tried to complete a OPT=QST3 calculation but it failed for >>> break in power supply. >>> How can I use the restart option? >>> >>> %rwf=myrwf2b3lyp >>> %chk=2b3lypTrans State 15 anthra.chk >>> %mem=1500mb >>> #b3lyp/6-31g(d) opt=(qst3 calcfc) >>> 0 1 >>> molecule specification >>> >>> ..... >>> --Link1-- >>> %rwf=myrwf2b3lyp >>> %chk=2b3lypTrans State 15 anthra.chk >>> %nosave >>> %mem=1500mb >>> #restart >>> #b3lyp/6-31g(d) opt=(qst3 calcfc) >>> >>> 0 1 >>> Partha >>> >>> -- >>> Dr. Partha Sarathi Sengupta >>> Associate Professor >>> Vivekananda Mahavidyalaya, Burdwan > > > > > -- > Dr. Partha Sarathi Sengupta > Associate Professor > Vivekananda Mahavidyalaya, Burdwan From owner-chemistry@ccl.net Fri Dec 18 18:08:01 2015 From: "Wojciech Kolodziejczyk dziecial/a\icnanotox.org" To: CCL Subject: CCL: restart option in Gaussian 09w Message-Id: <-51934-151218180525-2004-KBLaIGVubptrV2dFdt7Cxg-$-server.ccl.net> X-Original-From: Wojciech Kolodziejczyk Content-Type: multipart/alternative; boundary=001a11352b485d42050527342cfe Date: Sat, 19 Dec 2015 00:05:19 +0100 MIME-Version: 1.0 Sent to CCL by: Wojciech Kolodziejczyk [dziecial{}icnanotox.org] --001a11352b485d42050527342cfe Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Yes. Just add these keywords, remove cartesians and leave empty line (as usual). It will start from the point that it has stopped W. 18 gru 2015 16:44, "Partha Sengupta anapspsmo(0)gmail.com" < owner-chemistry^-^ccl.net> napisa=C5=82(a): > 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* >>> >> > > > -- > > > *Dr. Partha Sarathi SenguptaAssociate ProfessorVivekananda Mahavidyalaya, > Burdwan* > --001a11352b485d42050527342cfe Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

Yes. Just add these keywords, remove cartesians and leave em= pty line (as usual). It will start from the point that it has stopped
W.

18 gru 2015 16:44, "Partha Sengupta anapsps= mo(0)gmail.com" <owner-chemistry^-^ccl.net> napisa=C5=82(a):<= br type=3D"attribution">

Doe= s this command be placed in additional step ? Please show an example with f= req option.

On Fri, Dec 18, 2015 at 3:26 PM, Wojciech Kolodziejczyk dz= iecial(!)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 Sarathi Sengupta
Assoc= iate Professor
Vivekananda Mahavidyalaya, Burdwan

--001a11352b485d42050527342cfe--