From owner-chemistry@ccl.net Tue Jan 27 03:50:01 2015 From: "Marc Raupach raupach_._students.uni-marburg.de" To: CCL Subject: CCL: PBC condition Message-Id: <-50961-150127025237-7121-iXdCCVzPCADFWmys5e0WPQ|-|server.ccl.net> X-Original-From: Marc Raupach Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Tue, 27 Jan 2015 08:52:21 +0100 MIME-Version: 1.0 Sent to CCL by: Marc Raupach [raupach+/-students.uni-marburg.de] Hi, you have to tell us at least the name of the program package, the program version and the output file which contains the error message! Greetings, Marc Am 27.01.2015 um 05:46 schrieb Partha Sengupta anapspsmo a gmail.com: > Friends, I want to do a optimization in Periodic Boundary condition > calculation (PBC) for a system containing S and Zn. But it fails. > Please tell me route section so that I can do the work > > -- > Dr. Partha Sarathi Sengupta > Associate Professor > Vivekananda Mahavidyalaya, Burdwan From owner-chemistry@ccl.net Tue Jan 27 04:43:00 2015 From: "Salter-Duke, Brian James - brian.james.duke\a/gmail.com" To: CCL Subject: CCL:G: PBC condition Message-Id: <-50962-150127032601-8572-NdxvZKHcHP3M8VOgnxItog*_*server.ccl.net> X-Original-From: "Salter-Duke, Brian James -" Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Tue, 27 Jan 2015 19:25:50 +1100 MIME-Version: 1.0 Sent to CCL by: "Salter-Duke, Brian James -" [brian.james.duke-x-gmail.com] On Tue, Jan 27, 2015 at 10:16:29AM +0530, Partha Sengupta anapspsmo a gmail.com wrote: > Friends, I want to do a optimization in Periodic Boundary condition > calculation (PBC) for a system containing S and Zn. But it fails. Please > tell me route section so that I can do the work You need to tell us what program you are using. We can not normally guess, but here I guess you are using Gaussian. Remember that this is a general list for all matters computational chemistry. It is not a specific Gaussian list/ Brian > -- > Dr. Partha Sarathi Sengupta > Associate Professor > Vivekananda Mahavidyalaya, Burdwan -- Brian Salter-Duke (Brian Duke) Brian.Salter-Duke-*-monash.edu Adjunct Associate Professor Monash Institute of Pharmaceutical Sciences Monash University Parkville Campus, VIC 3052, Australia From owner-chemistry@ccl.net Tue Jan 27 06:44:01 2015 From: "Partha Sengupta anapspsmo~~gmail.com" To: CCL Subject: CCL:G: PBC condition Message-Id: <-50963-150127064051-10179-m8K/YQXcsG1TlLeMyntT7A : server.ccl.net> X-Original-From: Partha Sengupta Content-Type: multipart/alternative; boundary=001a1134694eadc48b050da0b9b6 Date: Tue, 27 Jan 2015 17:10:44 +0530 MIME-Version: 1.0 Sent to CCL by: Partha Sengupta [anapspsmo-$-gmail.com] --001a1134694eadc48b050da0b9b6 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable I am using Gaussian 09w Revision C.01. #p HSEh1PBE/Gen pseudo=3Dread opt Int(Grid=3DUltraFine) Pop=3DRegular FMM= =3D(print) IOp1=3Dtimestamp IOp(5/13=3D1,5/33=3D1) SCF=3D(NoVarAcc,NoIncFock,Tight) Charge multiplicity X Y Z =E2=80=A6=E2=80=A6. o h s 0 6-31g(d) **** zn 0 lanl2dz **** zn 0 lanl2dz at the end the end is Leave Link 303 at Tue Jan 27 17:01:53 2015, MaxMem=3D 183500800 cpu: 11.0 (Enter C:\G09W\l401.exe) Top of link 401. Tue Jan 27 17:01:54 2015 0.00 cpu seconds. After setup. Tue Jan 27 17:01:54 2015 0.00 cpu seconds. Harris functional with IExCor=3D 1009 diagonalized for initial guess. Top of HarFok. Tue Jan 27 17:01:54 2015 0.00 cpu seconds. RepCel: MaxNCR=3D 571 NClRep=3D 571 NMtPBC=3D 571. HarFok: IExCor=3D 1009 AccDes=3D 0.00D+00 IRadAn=3D 5 IDoV=3D 2 ScaDFX=3D 1.000000 1.000000 1.000000 1.000000 Top of CalDSu Tue Jan 27 17:01:54 2015 0.00 cpu seconds. Dimensions of /B2/ exceeded in AtP2B2. Error termination via Lnk1e in C:\G09W\l401.exe at Tue Jan 27 17:01:54 2015. Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF=3D 675 Int=3D 0 D2E=3D 0 Chk=3D = 1 Scr=3D 1 On Tue, Jan 27, 2015 at 5:05 PM, Partha Sengupta wrote: > I am using Gaussian 09w Revision C.01. > > the input/Route section > #p HSEh1PBE/Gen pseudo=3Dread opt Int(Grid=3DUltraFine) Pop=3DRegular > FMM=3D(print) > IOp1=3Dtimestamp IOp(5/13=3D1,5/33=3D1) > SCF=3D(NoVarAcc,NoIncFock,Tight) > > the end is > Leave Link 303 at Tue Jan 27 17:01:53 2015, MaxMem=3D 183500800 cpu: > 11.0 > (Enter C:\G09W\l401.exe) > Top of link 401. Tue Jan 27 17:01:54 2015 0.00 cpu seconds. > After setup. Tue Jan 27 17:01:54 2015 0.00 cpu seconds. > Harris functional with IExCor=3D 1009 diagonalized for initial guess. > Top of HarFok. Tue Jan 27 17:01:54 2015 0.00 cpu seconds. > RepCel: MaxNCR=3D 571 NClRep=3D 571 NMtPBC=3D 571. > HarFok: IExCor=3D 1009 AccDes=3D 0.00D+00 IRadAn=3D 5 IDoV=3D 2 > ScaDFX=3D 1.000000 1.000000 1.000000 1.000000 > Top of CalDSu Tue Jan 27 17:01:54 2015 0.00 cpu seconds. > Dimensions of /B2/ exceeded in AtP2B2. > Error termination via Lnk1e in C:\G09W\l401.exe at Tue Jan 27 17:01:54 > 2015. > Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. > File lengths (MBytes): RWF=3D 675 Int=3D 0 D2E=3D 0 Chk=3D= 1 > Scr=3D 1 > > > On Tue, Jan 27, 2015 at 1:22 PM, Marc Raupach raupach_._ > students.uni-marburg.de wrote: > >> >> Sent to CCL by: Marc Raupach [raupach+/-students.uni-marburg.de] >> Hi, >> >> you have to tell us at least the name of the program package, the progra= m >> version and the output file which contains the error message! >> >> Greetings, >> Marc >> Am 27.01.2015 um 05:46 schrieb Partha Sengupta anapspsmo a gmail.com: >> >> Friends, I want to do a optimization in Periodic Boundary condition >>> calculation (PBC) for a system containing S and Zn. But it fails. Pleas= e >>> tell me route section so that I can do the work >>> >>> -- >>> Dr. Partha Sarathi Sengupta >>> Associate Professor >>> Vivekananda Mahavidyalaya, Burdwan >>> >> >> >> >> -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/chemistry/sub_unsub.shtmlConferences: http://server.ccl.net/ >> chemistry/announcements/conferences/>> >> >> > > > -- > Dr. Partha Sarathi Sengupta > Associate Professor > Vivekananda Mahavidyalaya, Burdwan > --=20 Dr. Partha Sarathi Sengupta Associate Professor Vivekananda Mahavidyalaya, Burdwan --001a1134694eadc48b050da0b9b6 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

I am= using Gaussian 09w Revision C.01.

= #p HSEh1PBE/Gen pseudo=3Dread opt=C2=A0 Int(Grid=3DUltraFine) Pop=3DRegular FMM=3D(print)

= IOp1=3Dtimestamp IOp(5/13=3D1,5/33=3D1)

= SCF=3D(NoVarAcc,NoIncFock,Tight)

= =C2=A0

= Charge multiplicity

= X =C2=A0Y Z

= =E2=80=A6=E2=80=A6.

= o h s 0

= 6-31g(d)

= ****

= zn 0

= lanl2dz

= ****

= =C2=A0

= zn 0

= lanl2dz

= =C2=A0

= at the end

= the end is
=C2=A0Leave Link=C2=A0 303 at Tue Jan 27 17:01:53 2015, MaxMem=3D=C2=A0 183= 500800 cpu:=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 11.0
=C2=A0(Enter C:\G09W\l401.exe)
=C2=A0Top of link=C2=A0 401.=C2=A0=C2=A0=C2=A0 Tue Jan 27 17:01:54 2015=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.00 cpu seconds.
=C2=A0After setup.=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Tue Jan = 27 17:01:54 2015=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.00 cpu seconds. =C2=A0Harris functional with IExCor=3D 1009 diagonalized for initial guess.=
=C2=A0Top of HarFok.=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Tue Jan 27 17:01:5= 4 2015=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.00 cpu seconds.
=C2=A0RepCel:=C2=A0 MaxNCR=3D=C2=A0=C2=A0=C2=A0=C2=A0 571 NClRep=3D=C2=A0=C2=A0=C2=A0=C2=A0 571 NMtPBC=3D=C2=A0=C2=A0=C2=A0=C2=A0 571= .
=C2=A0HarFok:=C2=A0 IExCor=3D 1009 AccDes=3D 0.00D+00 IRadAn=3D=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 5 IDoV=3D 2
=C2=A0ScaDFX=3D=C2=A0 1.000000=C2=A0 1.000000=C2=A0 1.000000=C2=A0 1.000000=
=C2=A0Top of CalDSu=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Tue Jan 27 17:01:54 2015=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0.00 cpu seconds. =C2=A0Dimensions of /B2/ exceeded in AtP2B2.
=C2=A0Error termination via Lnk1e in C:\G09W\l401.exe at Tue Jan 27 17:01:5= 4 2015.
=C2=A0Job cpu time:=C2=A0 0 days=C2=A0 0 hours=C2=A0 1 minutes 15.0 seconds= .
=C2=A0File lengths (MBytes):=C2=A0 RWF=3D=C2=A0=C2=A0=C2=A0 675 Int=3D=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0 D2E=3D=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= 0 Chk=3D=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 1 Scr=3D=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= 1

= =C2=A0


On Tue, Jan= 27, 2015 at 5:05 PM, Partha Sengupta <anapspsmo^gmail.com> wrote:
I am using= Gaussian 09w Revision C.01.

the input/Route section
#p HSEh1PBE= /Gen pseudo=3Dread opt=C2=A0 Int(Grid=3DUltraFine) Pop=3DRegular FMM=3D(pri= nt)
IOp1=3Dtimestamp IOp(5/13=3D1,5/33=3D1)
SCF=3D(NoVarAcc,NoIncFock= ,Tight)

the end is
=C2=A0Leave Link=C2=A0 303 at Tue Jan 27= 17:01:53 2015, MaxMem=3D=C2=A0 183500800 cpu:=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0 11.0
=C2=A0(Enter C:\G09W\l401.exe)
=C2=A0Top of link=C2=A0 401.= =C2=A0=C2=A0=C2=A0 Tue Jan 27 17:01:54 2015=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0 0.00 cpu seconds.
=C2=A0After setup.=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0 Tue Jan 27 17:01:54 2015=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0 0.00 cpu seconds.
=C2=A0Harris functional with IEx= Cor=3D 1009 diagonalized for initial guess.
=C2=A0Top of HarFok.=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Tue Jan 27 17:01:54 2015=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0 0.00 cpu seconds.
=C2=A0RepCel:=C2=A0 MaxNCR=3D= =C2=A0=C2=A0=C2=A0=C2=A0 571 NClRep=3D=C2=A0=C2=A0=C2=A0=C2=A0 571 NMtPBC= =3D=C2=A0=C2=A0=C2=A0=C2=A0 571.
=C2=A0HarFok:=C2=A0 IExCor=3D 1009 AccD= es=3D 0.00D+00 IRadAn=3D=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 5 = IDoV=3D 2
=C2=A0ScaDFX=3D=C2=A0 1.000000=C2=A0 1.000000=C2=A0 1.000000= =C2=A0 1.000000
=C2=A0Top of CalDSu=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0 Tue Jan 27 17:01:54 2015=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0= .00 cpu seconds.
=C2=A0Dimensions of /B2/ exceeded in AtP2B2.
=C2=A0E= rror termination via Lnk1e in C:\G09W\l401.exe at Tue Jan 27 17:01:54 2015.=
=C2=A0Job cpu time:=C2=A0 0 days=C2=A0 0 hours=C2=A0 1 minutes 15.0 sec= onds.
=C2=A0File lengths (MBytes):=C2=A0 RWF=3D=C2=A0=C2=A0=C2=A0 675 In= t=3D=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0 D2E=3D=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 0= Chk=3D=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 1 Scr=3D=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0 1


On Tue, Jan 27, 2015 a= t 1:22 PM, Marc Raupach raupach_._students.uni-marburg.de <owner-chemistry^ccl= .net> wrote:

Sent to CCL by: Marc Raupach [raupach+/-students.uni-marburg.de]
Hi,

you have to tell us at least the name of the program package, the program v= ersion and the output file which contains the error message!

Greetings,
Marc
Am 27.01.2015 um 05:46 schrieb Partha Sengupta anapspsmo a gmail.com:

Friends, I want to do a optimization in Periodic Boundary condition calcula= tion (PBC) for a system containing S and Zn. But it fails. Please tell me r= oute section so that I can do the work

--
Dr. Partha Sarathi Sengupta
Associate Professor
Vivekananda Mahavidyalaya, Burdwan



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY^ccl.net or use:
=C2=A0 =C2=A0 =C2=A0http://www.ccl.net/cgi-bin/ccl/send_ccl_messa= ge

E-mail to administrators: CHEMISTRY-REQUEST^ccl.net or use
=C2=A0 =C2=A0 =C2=A0http://www.ccl.net/cgi-bin/ccl/send_ccl_messa= ge

Subscribe/Unsubscribe:=C2=A0 =C2=A0 =C2=A0 http://www.ccl.net/chemistry/= sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.n= et/jobs Conferences: http://server.ccl.net/chemist= ry/announcements/conferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.= shtml
=C2=A0 =C2=A0 =C2=A0http://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/=





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



--
Dr. Partha Sarathi Sengupta
Associate Professor
= Vivekananda Mahavidyalaya, Burdwan
--001a1134694eadc48b050da0b9b6-- From owner-chemistry@ccl.net Tue Jan 27 15:19:00 2015 From: "Marc Raupach raupach%%students.uni-marburg.de" To: CCL Subject: CCL:G: PBC condition Message-Id: <-50964-150127111634-14306-r3fEcZkCLh6ZmpRIIL7BKw#%#server.ccl.net> X-Original-From: Marc Raupach Content-Type: multipart/alternative; boundary="------------020600010509060001050702" Date: Tue, 27 Jan 2015 17:16:19 +0100 MIME-Version: 1.0 Sent to CCL by: Marc Raupach [raupach:students.uni-marburg.de] This is a multi-part message in MIME format. --------------020600010509060001050702 Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 8bit As far as I understand the Gaussian manual the only thing you have to add are the translation vectors at the end of the molecule specification. (with no intervening blank line) For example a two dimensional pbc calculation: [...] 0 1 C 0.000000 0.000000 0.000000 C 0.000000 1.429118 0.000000 TV 2.475315 0.000000 0.000000 TV -1.219952 2.133447 0.000000 [...] Since you have not shown your xyz-block I can only speculate that you might have done something wrong at that point. Greetings, Marc Am 27.01.2015 um 12:40 schrieb Partha Sengupta anapspsmo~~gmail.com: > > I am using Gaussian 09w Revision C.01. > > #p HSEh1PBE/Gen pseudo=read optInt(Grid=UltraFine) Pop=Regular FMM=(print) > > IOp1=timestamp IOp(5/13=1,5/33=1) > > SCF=(NoVarAcc,NoIncFock,Tight) > > Charge multiplicity > > X Y Z > > ……. > > o h s 0 > > 6-31g(d) > > **** > > zn 0 > > lanl2dz > > **** > > zn 0 > > lanl2dz > > at the end > > the end is > Leave Link 303 at Tue Jan 27 17:01:53 2015, MaxMem= 183500800 > cpu: 11.0 > (Enter C:\G09W\l401.exe) > Top of link 401. Tue Jan 27 17:01:54 2015 0.00 cpu seconds. > After setup. Tue Jan 27 17:01:54 2015 0.00 cpu seconds. > Harris functional with IExCor= 1009 diagonalized for initial guess. > Top of HarFok. Tue Jan 27 17:01:54 2015 0.00 cpu seconds. > RepCel: MaxNCR= 571 NClRep= 571 NMtPBC= 571. > HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 2 > ScaDFX= 1.000000 1.000000 1.000000 1.000000 > Top of CalDSu Tue Jan 27 17:01:54 2015 0.00 cpu seconds. > Dimensions of /B2/ exceeded in AtP2B2. > Error termination via Lnk1e in C:\G09W\l401.exe at Tue Jan 27 > 17:01:54 2015. > Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. > File lengths (MBytes): RWF= 675 Int= 0 D2E= 0 Chk= > 1 Scr= 1 > > > On Tue, Jan 27, 2015 at 5:05 PM, Partha Sengupta > > wrote: > > I am using Gaussian 09w Revision C.01. > > the input/Route section > #p HSEh1PBE/Gen pseudo=read opt Int(Grid=UltraFine) Pop=Regular > FMM=(print) > IOp1=timestamp IOp(5/13=1,5/33=1) > SCF=(NoVarAcc,NoIncFock,Tight) > > the end is > Leave Link 303 at Tue Jan 27 17:01:53 2015, MaxMem= 183500800 > cpu: 11.0 > (Enter C:\G09W\l401.exe) > Top of link 401. Tue Jan 27 17:01:54 2015 0.00 cpu > seconds. > After setup. Tue Jan 27 17:01:54 2015 0.00 cpu > seconds. > Harris functional with IExCor= 1009 diagonalized for initial guess. > Top of HarFok. Tue Jan 27 17:01:54 2015 0.00 cpu > seconds. > RepCel: MaxNCR= 571 NClRep= 571 NMtPBC= 571. > HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 2 > ScaDFX= 1.000000 1.000000 1.000000 1.000000 > Top of CalDSu Tue Jan 27 17:01:54 2015 0.00 cpu > seconds. > Dimensions of /B2/ exceeded in AtP2B2. > Error termination via Lnk1e in C:\G09W\l401.exe at Tue Jan 27 > 17:01:54 2015. > Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. > File lengths (MBytes): RWF= 675 Int= 0 D2E= 0 Chk= > 1 Scr= 1 > > > On Tue, Jan 27, 2015 at 1:22 PM, Marc Raupach > raupach_._students.uni-marburg.de > > wrote: > > > Sent to CCL by: Marc Raupach > [raupach+/-students.uni-marburg.de > ] > Hi, > > you have to tell us at least the name of the program package, > the program version and the output file which contains the > error message! > > Greetings, > Marc > Am 27.01.2015 um 05:46 schrieb Partha Sengupta anapspsmo a > gmail.com : > > Friends, I want to do a optimization in Periodic Boundary > condition calculation (PBC) for a system containing S and > Zn. But it fails. Please tell me route section so that I > can do the work > > -- > Dr. Partha Sarathi Sengupta > Associate Professor > Vivekananda Mahavidyalaya, Burdwan > > > > > -= This is automatically added to each message by the mailing > script =- > E-mail to subscribers: CHEMISTRY---ccl.net > or use:> > E-mail to administrators: CHEMISTRY-REQUEST---ccl.net > or useConferences: > http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: > http://www.ccl.net/chemistry/searchccl/index.shtml> > > > > > -- > Dr. Partha Sarathi Sengupta > Associate Professor > Vivekananda Mahavidyalaya, Burdwan > > > > > -- > Dr. Partha Sarathi Sengupta > Associate Professor > Vivekananda Mahavidyalaya, Burdwan --------------020600010509060001050702 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 8bit As far as I understand the Gaussian manual the only thing you have to add are the translation vectors at the end of the molecule specification. (with no intervening blank line)

For example a two dimensional pbc calculation:
[...]
0 1
C                  0.000000    0.000000    0.000000
C                  0.000000    1.429118    0.000000
TV                 2.475315    0.000000    0.000000
TV                -1.219952    2.133447    0.000000
[...]

Since you have not shown your xyz-block I can only speculate that you might have done something wrong at that point.

Greetings,
Marc

Am 27.01.2015 um 12:40 schrieb Partha Sengupta anapspsmo~~gmail.com:

I am using Gaussian 09w Revision C.01.

#p HSEh1PBE/Gen pseudo=read opt  Int(Grid=UltraFine) Pop=Regular FMM=(print)

IOp1=timestamp IOp(5/13=1,5/33=1)

SCF=(NoVarAcc,NoIncFock,Tight)

 

Charge multiplicity

X  Y Z

…….

o h s 0

6-31g(d)

****

zn 0

lanl2dz

****

 

zn 0

lanl2dz

 

at the end

the end is
 Leave Link  303 at Tue Jan 27 17:01:53 2015, MaxMem=  183500800 cpu:      11.0
 (Enter C:\G09W\l401.exe)
 Top of link  401.    Tue Jan 27 17:01:54 2015        0.00 cpu seconds.
 After setup.         Tue Jan 27 17:01:54 2015        0.00 cpu seconds.
 Harris functional with IExCor= 1009 diagonalized for initial guess.
 Top of HarFok.       Tue Jan 27 17:01:54 2015        0.00 cpu seconds.
 RepCel:  MaxNCR=     571 NClRep=     571 NMtPBC=     571.
 HarFok:  IExCor= 1009 AccDes= 0.00D+00 IRadAn=         5 IDoV= 2
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Top of CalDSu        Tue Jan 27 17:01:54 2015        0.00 cpu seconds.
 Dimensions of /B2/ exceeded in AtP2B2.
 Error termination via Lnk1e in C:\G09W\l401.exe at Tue Jan 27 17:01:54 2015.
 Job cpu time:  0 days  0 hours  1 minutes 15.0 seconds.
 File lengths (MBytes):  RWF=    675 Int=      0 D2E=      0 Chk=      1 Scr=      1

 


On Tue, Jan 27, 2015 at 5:05 PM, Partha Sengupta <anapspsmo---gmail.com> wrote:
I am using Gaussian 09w Revision C.01.

the input/Route section
#p HSEh1PBE/Gen pseudo=read opt  Int(Grid=UltraFine) Pop=Regular FMM=(print)
IOp1=timestamp IOp(5/13=1,5/33=1)
SCF=(NoVarAcc,NoIncFock,Tight)

the end is
 Leave Link  303 at Tue Jan 27 17:01:53 2015, MaxMem=  183500800 cpu:      11.0
 (Enter C:\G09W\l401.exe)
 Top of link  401.    Tue Jan 27 17:01:54 2015        0.00 cpu seconds.
 After setup.         Tue Jan 27 17:01:54 2015        0.00 cpu seconds.
 Harris functional with IExCor= 1009 diagonalized for initial guess.
 Top of HarFok.       Tue Jan 27 17:01:54 2015        0.00 cpu seconds.
 RepCel:  MaxNCR=     571 NClRep=     571 NMtPBC=     571.
 HarFok:  IExCor= 1009 AccDes= 0.00D+00 IRadAn=         5 IDoV= 2
 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 Top of CalDSu        Tue Jan 27 17:01:54 2015        0.00 cpu seconds.
 Dimensions of /B2/ exceeded in AtP2B2.
 Error termination via Lnk1e in C:\G09W\l401.exe at Tue Jan 27 17:01:54 2015.
 Job cpu time:  0 days  0 hours  1 minutes 15.0 seconds.
 File lengths (MBytes):  RWF=    675 Int=      0 D2E=      0 Chk=      1 Scr=      1


On Tue, Jan 27, 2015 at 1:22 PM, Marc Raupach raupach_._students.uni-marburg.de <owner-chemistry---ccl.net> wrote:

Sent to CCL by: Marc Raupach [raupach+/-students.uni-marburg.de]
Hi,

you have to tell us at least the name of the program package, the program version and the output file which contains the error message!

Greetings,
Marc
Am 27.01.2015 um 05:46 schrieb Partha Sengupta anapspsmo a gmail.com:

Friends, I want to do a optimization in Periodic Boundary condition calculation (PBC) for a system containing S and Zn. But it fails. Please tell me route section so that I can do the work

--
Dr. Partha Sarathi Sengupta
Associate Professor
Vivekananda Mahavidyalaya, Burdwan




E-mail to subscribers: CHEMISTRY---ccl.net or use:
     http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST---ccl.net or use
     http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:      http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs Conferences: http://server.ccl.net/chemistry/announcements/conferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
     http://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/





--
Dr. Partha Sarathi Sengupta
Associate Professor
Vivekananda Mahavidyalaya, Burdwan



--
Dr. Partha Sarathi Sengupta
Associate Professor
Vivekananda Mahavidyalaya, Burdwan

--------------020600010509060001050702-- From owner-chemistry@ccl.net Tue Jan 27 15:54:00 2015 From: "Reeta Felscia felsciadavid92__gmail.com" To: CCL Subject: CCL:G: Reorganization energy Message-Id: <-50965-150127114118-30004-FgpsrE6QyLVUcmKZmnBtAA%server.ccl.net> X-Original-From: "Reeta Felscia" Date: Tue, 27 Jan 2015 11:41:17 -0500 Sent to CCL by: "Reeta Felscia" [felsciadavid92-x-gmail.com] Dear everyone, I m interested in calculating electron and hole mobilities using Gaussian 03...let me know the procedure to find reorganization energy with cationic and aninonic form... could you please help me to find....?