From owner-chemistry@ccl.net Sun May 27 03:48:00 2012 From: "partha sengupta anapspsmo=gmail.com" To: CCL Subject: CCL: product formation Message-Id: <-46995-120527034542-10498-OY5BHCn8kkdRbyzhRUcRaA],[server.ccl.net> X-Original-From: partha sengupta Content-Type: multipart/alternative; boundary=e89a8f3ba4b9806c0404c0ffc9c0 Date: Sun, 27 May 2012 13:15:36 +0530 MIME-Version: 1.0 Sent to CCL by: partha sengupta [anapspsmo.(!).gmail.com] --e89a8f3ba4b9806c0404c0ffc9c0 Content-Type: text/plain; charset=ISO-8859-1 In a chemical reaction I got the transition state (by opt=qst3 method) with proper IRc but optimisation of IRC on the product side produces product directly instead of product intermediate.Please comment. Partha Sarathi sengupta -- Dr. Partha Sarathi Sengupta Associate Professor Vivekananda Mahavidyalaya, Burdwan --e89a8f3ba4b9806c0404c0ffc9c0 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable =A0In a chemical reaction I got the transition state (by opt=3Dqst3=20 method) with proper IRc but optimisation of IRC on the product side=20 produces product directly instead of product intermediate.Please=20 comment.

Partha Sarathi sengupta


--
D= r. Partha Sarathi Sengupta
Associate Professor
Vivekananda Mahavidyal= aya, Burdwan
--e89a8f3ba4b9806c0404c0ffc9c0-- From owner-chemistry@ccl.net Sun May 27 11:01:00 2012 From: "ailar badri ailar121242363|*|yahoo.co.uk" To: CCL Subject: CCL:G: input file to give pseudopotential for transition metal Message-Id: <-46996-120527040524-29566-6Mj04FZzRYxIeYJsYOQxXw-$-server.ccl.net> X-Original-From: ailar badri Content-Type: multipart/alternative; boundary="-1676360064-1382214429-1338105916=:55070" Date: Sun, 27 May 2012 09:05:16 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: ailar badri [ailar121242363.:.yahoo.co.uk] ---1676360064-1382214429-1338105916=:55070 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Indu=0Ayou should use ECP basis set for the optimization of transition= metal cluster. for example you can use def2tzvp basis set. But first you h= ave to get this basis set from the EMSL Basis Set Exchange site. =0A=0A=0A= =0A________________________________=0A From: partha sengupta anapspsmo!A!gm= ail.com =0ATo: "Badri, Zahra " =0ASent: Wednesday, 23 May 2012, 18:48=0ASubject: CCL:G: = input file to give pseudopotential for transition metal=0A =0A=0ARespected,= indu kaul indu,=0A=A0you may use this route section=0A=A0# b3lyp/gen pseud= o=3Dread opt test=0A=0A2. b3lyp is a good one.=0A=0A3. 6-31g(d) is one of t= he good basis set.=0APSS=0A=0A=0AOn Wed, May 23, 2012 at 4:43 PM, indu kaul= indu.kaul*|*students.iiserpune.ac.in wrote:=0A= =0A=0A>Sent to CCL by: "indu =A0kaul" [indu.kaul(!)students.iiserpune.ac.in= ]=0A>=0A>=0A>Hello everyone,=0A>=0A>I want to do =A0some =A0geometry optimi= zation calculations for molybdenum salts(cage structures) using g03. I have= couple of questions in this regard:=0A>1)Can someone suggest me how to int= roduce pseudopotential to freeze core electrons of Mo ?=0A>=0A>2) If someon= e can help me to suggest some good dft method in gaussian to do these calcu= lations?=0A>=0A>3) which is the best basis set to do dft calculations ?=0A>= =0A>Iam using Gaussian for transition metal calculations for th first time,= so i wish to get good response=0A>=0A>=0A>thanks in advance=0A>=0A>indu ka= ul=0A>IISER-Pune(India)=0A>=0A>=0A>=0A>-=3D This is automatically added to = each message by the mailing script =3D-=0A>=0A>E-mail to subscribers: CHEMI= STRY%a%ccl.net or use:=0A>=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_cc= l_message=0A>=0A>E-mail to administrators: CHEMISTRY-REQUEST%a%ccl.net or u= se=0A>=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message=0A>=0A>Sub= scribe/Unsubscribe:=0A>=A0 =A0 =A0http://www.ccl.net/chemistry/sub_unsub.sh= tml=0A>=0A=0A>=0A>Jo= b: http://www.ccl.net/jobs=0A>Conferences: http://server.ccl.net/chemistry/= announcements/conferences/=0A>=0A>Search Messages: http://www.ccl.net/chemi= stry/searchccl/index.shtml=0A>=0A>=A0 =A0 =A0http://www.ccl.net/spammers.tx= t=0A>=0A=0A>=0A>= =0A>=0A=0A=0A-- =0ADr. Partha Sarathi Sengupta=0AAssociate Professor=0AVive= kananda Mahavidyalaya, Burdwan ---1676360064-1382214429-1338105916=:55070 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Indu<= /span>
you should use ECP basis set for the optimization of= transition metal cluster. for example you can use def2tzvp basis set. But = first you have to get this basis set from the EMSL Basis Set Exchange site.=

From: partha sengupta anapspsmo!A!gmail.com <owner-= chemistry__ccl.net>
To:<= /b> "Badri, Zahra " <ailar121242363__yahoo.co.uk>
Sent: Wednesday, 23 May 2012, 18:= 48
Subject: CCL:G: input fil= e to give pseudopotential for transition metal

Respected, indu kaul i= ndu,
 you may use this route section
 # b3lyp/gen pseudo=3D= read opt test

2. b3lyp is a good one.

3. 6-31g(d) is one of t= he good basis set.
PSS

=0AOn Wed, May 23, 2012 at 4:43 PM, indu kaul indu.kaul*|*students= .iiserpune.ac.in <owner-chemistry%a%ccl.net> wrote:
=0A
=0ASent to CCL by: "indu &nbs= p;kaul" [indu.kaul(!)students.iiserpune.ac.in]
=0A
=0A
=0A= Hello everyone,
=0A
=0AI want to do  some  geometry optimiz= ation calculations for molybdenum salts(cage structures) using g03. I have = couple of questions in this regard:
=0A1)Can someone suggest me how to i= ntroduce pseudopotential to freeze core electrons of Mo ?
=0A
=0A2) I= f someone can help me to suggest some good dft method in gaussian to do the= se calculations?
=0A
=0A3) which is the best basis set to do dft calc= ulations ?
=0A
=0AIam using Gaussian for transition metal calculation= s for th first time, so i wish to get good response
=0A
=0A
=0Atha= nks in advance
=0A
=0Aindu kaul
=0AIISER-Pune(India)
=0A
=0A=
=0A
=0A-=3D This is automatically added to each message by the maili= ng script =3D-
=0A
=0AE-mail to subscribers: CHEMISTRY%a%ccl.net or use:
=0A      http://www.ccl.net/cgi-bin/ccl/send_ccl_message
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=0AE-mail to administrators: CHEMISTRY-REQUEST%a%ccl.net or use
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=0A      http://www.ccl.net/chemistry/sub_unsub.shtml
=0A
=0ABefor= e posting, check wait time at: http://www.ccl.net
=0A
=0AJob: http://www.ccl= .net/jobs
=0AConferences: http://serv= er.ccl.net/chemistry/announcements/conferences/
=0A
=0ASearch Mes= sages: http://www.ccl.net/chemistry/searchccl/index.= shtml
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=0A
=0ARTFI: http://www.ccl.net/chem= istry/aboutccl/instructions/
=0A
=0A
=0A


--
Dr. Partha Sarathi Sengupta
Associate Prof= essor
Vivekananda Mahavidyalaya, Burdwan
=0A


---1676360064-1382214429-1338105916=:55070-- From owner-chemistry@ccl.net Sun May 27 11:36:00 2012 From: "ailar badri ailar121242363],[yahoo.co.uk" To: CCL Subject: CCL:G: input file to give pseudopotential for transition metal Message-Id: <-46997-120527041659-12577-sSf71vWAguoQUUQXXAHEzw_._server.ccl.net> X-Original-From: ailar badri Content-Type: multipart/alternative; boundary="2059624968-772423331-1338106611=:45107" Date: Sun, 27 May 2012 09:16:51 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: ailar badri [ailar121242363]_[yahoo.co.uk] --2059624968-772423331-1338106611=:45107 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Indu=0AYou should use the ECP basis set such as def2tzvp, def2qzvp and= ... for the optimization of transition metals. But first you have to get t= hese basis sets from the EMSL Basis set Exchange site.=0A=0ASincerely yours= ,=0AAilar=0A=0A=0A=0A________________________________=0A From: partha sengu= pta anapspsmo!A!gmail.com =0ATo: "Badri, Zahra -id= #43z-" =0ASent: Wednesday, 23 May 2012, 18:48= =0ASubject: CCL:G: input file to give pseudopotential for transition metal= =0A =0A=0ARespected, indu kaul indu,=0A=A0you may use this route section=0A= =A0# b3lyp/gen pseudo=3Dread opt test=0A=0A2. b3lyp is a good one.=0A=0A3. = 6-31g(d) is one of the good basis set.=0APSS=0A=0A=0AOn Wed, May 23, 2012 a= t 4:43 PM, indu kaul indu.kaul*|*students.iiserpune.ac.in wrote:=0A=0A=0A>Sent to CCL by: "indu =A0kaul" [indu.kaul(!)stud= ents.iiserpune.ac.in]=0A>=0A>=0A>Hello everyone,=0A>=0A>I want to do =A0som= e =A0geometry optimization calculations for molybdenum salts(cage structure= s) using g03. I have couple of questions in this regard:=0A>1)Can someone s= uggest me how to introduce pseudopotential to freeze core electrons of Mo ?= =0A>=0A>2) If someone can help me to suggest some good dft method in gaussi= an to do these calculations?=0A>=0A>3) which is the best basis set to do df= t calculations ?=0A>=0A>Iam using Gaussian for transition metal calculation= s for th first time, so i wish to get good response=0A>=0A>=0A>thanks in ad= vance=0A>=0A>indu kaul=0A>IISER-Pune(India)=0A>=0A>=0A>=0A>-=3D This is aut= omatically added to each message by the mailing script =3D-=0A>=0A>E-mail t= o subscribers: CHEMISTRY%a%ccl.net or use:=0A>=A0 =A0 =A0http://www.ccl.net= /cgi-bin/ccl/send_ccl_message=0A>=0A>E-mail to administrators: CHEMISTRY-RE= QUEST%a%ccl.net or use=0A>=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_cc= l_message=0A>=0A>Subscribe/Unsubscribe:=0A>=A0 =A0 =A0http://www.ccl.net/ch= emistry/sub_unsub.shtml=0A>=0A>Before posting, check wait time at: http://w= ww.ccl.net=0A>=0A>Job: http://www.ccl.net/jobs=0A>Conferences: http://serve= r.ccl.net/chemistry/announcements/conferences/=0A>=0A>Search Messages: http= ://www.ccl.net/chemistry/searchccl/index.shtml=0A>=0A>=A0 =A0 =A0http://www= .ccl.net/spammers.txt=0A>=0A>RTFI: http://www.ccl.net/chemistry/aboutccl/in= structions/=0A>=0A>=0A>=0A=0A=0A-- =0ADr. Partha Sarathi Sengupta=0AAssocia= te Professor=0AVivekananda Mahavidyalaya, Burdwan --2059624968-772423331-1338106611=:45107 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Indu<= /span>
You should use the ECP basis set such as def2tzvp, d= ef2qzvp and ... for the optimization of transition metals. But first you ha= ve to get these basis sets from the EMSL Basis set Exchange site.

Sincerely yours,
Ailar

From: partha sengupta anapspsmo!A!gmail= .com <owner-chemistry|,|ccl.net>
To: "Badri, Zahra " <ailar121242363|,|yahoo.co.uk&g= t;
Sent: Wednesday, 23 May 2= 012, 18:48
Subject: CC= L:G: input file to give pseudopotential for transition metal
Respected, indu kaul indu,
 you may use this route section
 # b3lyp= /gen pseudo=3Dread opt test

2. b3lyp is a good one.

3. 6-31g(= d) is one of the good basis set.
PSS

=0AOn Wed, May 23, 2012 at 4:43 PM, indu kaul indu.kaul*= |*students.iiserpune.ac.in <owner-chemistry%a%ccl.net> wr= ote:
=0A

=0ASent to CCL = by: "indu  kaul" [indu.kaul(!)students.iiserpune.ac.in]
=0A=
=0A
=0AHello everyone,
=0A
=0AI want to do  some  ge= ometry optimization calculations for molybdenum salts(cage structures) usin= g g03. I have couple of questions in this regard:
=0A1)Can someone sugge= st me how to introduce pseudopotential to freeze core electrons of Mo ?
= =0A
=0A2) If someone can help me to suggest some good dft method in gaus= sian to do these calculations?
=0A
=0A3) which is the best basis set = to do dft calculations ?
=0A
=0AIam using Gaussian for transition met= al calculations for th first time, so i wish to get good response
=0A=0A
=0Athanks in advance
=0A
=0Aindu kaul
=0AIISER-Pune(India)=
=0A
=0A
=0A
=0A-=3D This is automatically added to each messag= e by the mailing script =3D-
=0A
=0AE-mail to subscribers: CHEMISTRY%a%ccl.net or use:
=0A   &= nbsp;  http://www.ccl.net/cgi-bin/ccl/send_ccl_mes= sage
=0A
=0AE-mail to administrators: CHEMISTRY-REQUEST%a%ccl.net or use
=0A &n= bsp;    http://www.ccl.net/cgi-bin/ccl/send_c= cl_message
=0A
=0ASubscribe/Unsubscribe:
=0A     &nb= sp;http://www.ccl.net/chemistry/sub_unsub.shtml
=0A=
=0ABefore posting, check wait time at: http://www.ccl.net
=0A
=0AJob: = http= ://www.ccl.net/jobs
=0AConferences: h= ttp://server.ccl.net/chemistry/announcements/conferences/
=0A
=0A= Search Messages: http://www.ccl.net/chemistry/search= ccl/index.shtml
=0A
=0A      http://www.ccl.ne= t/spammers.txt
=0A
=0ARTFI: http://www.cc= l.net/chemistry/aboutccl/instructions/
=0A
=0A
=0A



--
Dr. Partha Sarathi Sengupta
Asso= ciate Professor
Vivekananda Mahavidyalaya, Burdwan
=0A


=
--2059624968-772423331-1338106611=:45107-- From owner-chemistry@ccl.net Sun May 27 12:11:00 2012 From: "Mehdi Esrafili m_esrafili[*]yahoo.com" To: CCL Subject: CCL: A problem using Sapt2008 Message-Id: <-46998-120527071950-13168-HpAarxX1s+5x3Snd3ApjBg(_)server.ccl.net> X-Original-From: Mehdi Esrafili Content-Type: multipart/alternative; boundary="1018391901-505390159-1338117582=:65485" Date: Sun, 27 May 2012 04:19:42 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Mehdi Esrafili [m_esrafili _ yahoo.com] --1018391901-505390159-1338117582=:65485 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Mojdeh;=0AAre you sure the SAPT2008 ( and also DALTON) program has bee= n correctly compiled? This error is most likely about compilation.=0ABest= =0AMehdi=0A=0A=A0=0A=A0=0A-------------------------------------------------= ---------------------------------------------------------------------------= --=A0=A0=0A`The man who makes no mistakes does not usually make anything.'= =0A=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=A0=A0=A0=A0=A0=A0 Edward John Phelps (1822-1900)=0A--------------= ---------------------------------------------------------------------------= ------------------------------------- =0AMehdi D. Esrafili, Ph.D.=0AAssista= nt Professor of Physical Chemistry=A0=0ACurrent address:=A0Department of Ch= emistry, =0AFaculty of Basic Sciences,University of=0AMargheh, Iran. =0AE-m= ail 1:m_esrafili[*]yahoo.com=0AE-mail 2: esrafili[*]maragheh.ac.ir=0A----------= ---------------------------------------------------------------------------= ----------------------------------------- =0A=0A=0A________________________= ________=0A From: mozhdeh Mohamadpour mozhdehmohammadpour_._gmail.com =0ATo: "Esrafili, Mehdi D " =0ASent: Saturday, May 26, 2012 12:15 PM=0ASubject: CCL: A problem usin= g Sapt2008=0A =0A=0ASent to CCL by: "mozhdeh=A0 Mohamadpour" [mozhdehmohamm= adpour ~~ gmail.com]=0ADear Subscribers=0AI have used a Saptdft calculation= for a system of a krypton dimer (KrKr) with specifying basis sets by ATOMB= ASIS( aug-ccPvdz) which I could not get results when it came to tran subrou= tines, It seems that there are some files which they cannot be found and be= cause of this the program has been aborted.=0AI would be grateful if you co= uld look in the following paragraphs including saptdft error message of my = output, and reply me how we could overcome this problem.=0A=0A#############= ######################################################=0A####=A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 Run Transformation program.=A0 =A0 =A0 =A0 =A0 =A0 =A0= ####=0A##################################################################= #=0A=0AKr-Kr =0A&TRN=0A=A0 ISITALCH=3DF, ISITG88=3DF, ISITG90=3DF, ISITHNDO= =3DF, ISITMICR=3DF, ISITANEW=3DF,=0A=A0 ISITDALT=3DT, OUT=3DF, TOLER=3D15, = SPHG=3DT, DIMER=3DF, MEMTRAN=3D500000000, BLKMB=3DF, =0A=A0 basis=3D'sssssp= pppddssspppddsssssppppdd+',=0A=A0 tags=3D'mmmmmmmmmaammmmmmmmmmmmmmmmmbb+'= =0A&END=0A=0A&CCINP=0A=A0 CCPRINT=3DF, VCRIT=3D1.0D-14, TOLITER=3D1.0D-12= =0A&END=0A=0A&INPUTCOR=0A=A0 SAPTKS=3DT,=0A=A0 PRINT=3DF, MEMSAPT=3D4000000= 0=0A&END=0A=0A&SAPTDFT=0A=A0 CKSDISP=3DT, CKSIND=3DT=0A&END=0Arm: cannot re= move `docc': No such file or directory=0A=A0 =A0 -------------------------= -------------------------=0A=A0 =A0 GENERAL N5 TRANSFORMATION PROGRAM=A0 = =A0 =A0 =A0 =A0 =A0 =A0 =0A=A0 =A0 Sequential Version.=A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =0A=A0 =A0 Copyright (C) 1990. S. Ryba= k=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =0A=A0 =A0 Copyright (C) 1996-200= 8=A0 =A0 =A0 =0A=A0 =A0 R. Bukowski, W. Cencek, P. Jankowski, M. Jeziorska= ,=A0 =0A=A0 =A0 B. Jeziorski, S. A. Kucharski, V. F. Lotrich,=A0 =A0 =A0 = =A0 =0A=A0 =A0 A. J. Misquitta, R. Moszynski, K. Patkowski,=A0 =A0 =A0 =A0= =0A=A0 =A0 R. Podeszwa, S. Rybak, K. Szalewicz, H. L. Williams, =0A=A0 = =A0 R. J. Wheatley, P. E. S. Wormer, and P. S. Zuchowski.=0A=A0 =A0 All r= ights reserved.=0A=A0 =A0 Part of SAPT suite. Version 2008.2=0A=A0 =A0 --= ------------------------------------------------=0A=0A=0A------------------= ------------------=0ARequested memory is=A0 =A0 =A0 =A0 =A0 =A0 =A0 5000000= 00=A0 words=0A------------------------------------=0Af90 allocated=A0 =A0 = =A0 =A0 =A0 =A0 500000000=A0 words=0AMemory allocation looks like it succe= eded=0A=0Aforrtl: No such file or directory=0Aforrtl: severe (29): file not= found, unit 2, file /home/workshop/KrKr-ds/vectb.data=0AImage=A0 =A0 =A0 = =A0 =A0 =A0 =A0 PC=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Routine=A0 =A0 =A0 =A0 = =A0 =A0 Line=A0 =A0 =A0 =A0 Source=A0 =A0 =A0 =A0 =A0 =A0 =0Atran=A0 =A0 = =A0 =A0 =A0 =A0 =A0 00000000004DB73A=A0 Unknown=A0 =A0 =A0 =A0 =A0 =A0 =A0= Unknown=A0 Unknown=0Atran=A0 =A0 =A0 =A0 =A0 =A0 =A0 00000000004DA2B5=A0= Unknown=A0 =A0 =A0 =A0 =A0 =A0 =A0 Unknown=A0 Unknown=0Atran=A0 =A0 =A0 = =A0 =A0 =A0 =A0 00000000004886D6=A0 Unknown=A0 =A0 =A0 =A0 =A0 =A0 =A0 Un= known=A0 Unknown=0Atran=A0 =A0 =A0 =A0 =A0 =A0 =A0 000000000042C305=A0 Unk= nown=A0 =A0 =A0 =A0 =A0 =A0 =A0 Unknown=A0 Unknown=0Atran=A0 =A0 =A0 =A0 = =A0 =A0 =A0 000000000042BAC1=A0 Unknown=A0 =A0 =A0 =A0 =A0 =A0 =A0 Unknow= n=A0 Unknown=0Atran=A0 =A0 =A0 =A0 =A0 =A0 =A0 000000000043D381=A0 Unknown= =A0 =A0 =A0 =A0 =A0 =A0 =A0 Unknown=A0 Unknown=0Atran=A0 =A0 =A0 =A0 =A0 = =A0 =A0 000000000040CA19=A0 Unknown=A0 =A0 =A0 =A0 =A0 =A0 =A0 Unknown=A0= Unknown=0Atran=A0 =A0 =A0 =A0 =A0 =A0 =A0 000000000041540F=A0 Unknown=A0 = =A0 =A0 =A0 =A0 =A0 =A0 Unknown=A0 Unknown=0Atran=A0 =A0 =A0 =A0 =A0 =A0 = =A0 0000000000414CCB=A0 Unknown=A0 =A0 =A0 =A0 =A0 =A0 =A0 Unknown=A0 Unk= nown=0Atran=A0 =A0 =A0 =A0 =A0 =A0 =A0 000000000040E263=A0 Unknown=A0 =A0 = =A0 =A0 =A0 =A0 =A0 Unknown=A0 Unknown=0Atran=A0 =A0 =A0 =A0 =A0 =A0 =A0 = 000000000040390C=A0 Unknown=A0 =A0 =A0 =A0 =A0 =A0 =A0 Unknown=A0 Unknown= =0Alibc.so.6=A0 =A0 =A0 =A0 =A0 00007F080DABBAFD=A0 Unknown=A0 =A0 =A0 =A0 = =A0 =A0 =A0 Unknown=A0 Unknown=0Atran=A0 =A0 =A0 =A0 =A0 =A0 =A0 00000000= 00403809=A0 Unknown=A0 =A0 =A0 =A0 =A0 =A0 =A0 Unknown=A0 Unknown=0AComman= d exited with non-zero status 29=0A0.00user 0.00system 0:00.00elapsed 0%CPU= (0avgtext+0avgdata 14720maxresident)k=0A0inputs+0outputs (0major+986minor)= pagefaults 0swaps=0Atotal 15400=0Adrwxrwxr-x=A0 2 workshop workshop=A0 =A0 = 4096 2009-05-24 11:42 .=0Adrwxr-xr-x 38 workshop workshop=A0 =A0 4096 200= 9-05-24 11:41 ..=0A-rw-r--r--=A0 1 workshop workshop=A0 =A0 92756 2009-05-2= 4 11:42 AOONEINT=0A-rw-r--r--=A0 1 workshop workshop=A0 =A0 7519 2009-05-2= 4 11:42 DALTON.BAS=0A-rwxr-xr-x=A0 1 workshop workshop=A0 =A0 =A0 411 2009-= 05-24 11:42 file5.dat=0A-rw-r--r--=A0 1 workshop workshop=A0 3002704 2009-0= 5-24 11:42 h1A.data=0A-rw-r--r--=A0 1 workshop workshop=A0 =A0 =A0 =A0 0 20= 09-05-24 11:42 h2A.data=0A-rw-r--r--=A0 1 workshop workshop=A0 =A0 =A0 =A0 = 0 2009-05-24 11:42 h2B.data=0A-rw-r--r--=A0 1 workshop workshop=A0 =A0 =A0 = 106 2009-05-24 11:42 infoa.data=0A-rw-r--r--=A0 1 workshop workshop=A0 =A0 = =A0 69 2009-05-24 11:42 infob.data=0A-rw-r--r--=A0 1 workshop workshop=A0 = =A0 =A0 13 2009-05-24 11:42 info.data=0A-rw-r--r--=A0 1 workshop workshop = 12051388 2009-05-24 11:42 inta.data=0A-rw-r--r--=A0 1 workshop workshop=A0 = =A0 =A0 35 2009-05-24 11:42 interface.input=0A-rwxr-xr-x=A0 1 workshop wor= kshop=A0 =A0 =A0 227 2009-05-24 09:08 KrKr-dsA.dal=0A-rwxr-xr-x=A0 1 worksh= op workshop=A0 =A0 7172 2009-05-24 10:54 KrKr-dsA.mol=0A-rwxr-xr-x=A0 1 wo= rkshop workshop=A0 =A0 =A0 234 2009-05-24 09:09 KrKr-dsB.dal=0A-rwxr-xr-x= =A0 1 workshop workshop=A0 =A0 7177 2009-05-24 10:54 KrKr-dsB.mol=0A-rwxr-= xr-x=A0 1 workshop workshop=A0 =A0 =A0 267 2009-05-24 09:09 KrKr-dsMA.dal= =0A-rwxr-xr-x=A0 1 workshop workshop=A0 =A0 7047 2009-05-24 10:53 KrKr-dsM= A.mol=0A-rwxr-xr-x=A0 1 workshop workshop=A0 =A0 =A0 267 2009-05-24 09:09 K= rKr-dsMB.dal=0A-rwxr-xr-x=A0 1 workshop workshop=A0 =A0 7047 2009-05-24 10= :53 KrKr-dsMB.mol=0A-rw-r--r--=A0 1 workshop workshop=A0 =A0 84928 2009-05-= 24 11:42 KrKr-ds.out.ifort=0A-rwxr-xr-x=A0 1 workshop workshop=A0 =A0 =A0 4= 11 2009-05-24 11:40 KrKr-dsP.data=0A-rwxr-xr-x=A0 1 workshop workshop=A0 = =A0 =A0 418 2009-05-24 11:17 KrKr-dsP.data~=0A-rw-r--r--=A0 1 workshop work= shop=A0 =A0 =A0 21 2009-05-24 11:42 ksi.data=0A-rw-r--r--=A0 1 workshop wo= rkshop=A0 =A0 93712 2009-05-24 11:42 onela.data=0A-rw-r--r--=A0 1 workshop = workshop=A0 =A0 93712 2009-05-24 11:42 onelb.data=0A-rw-r--r--=A0 1 worksho= p workshop=A0 =A0 =A0 26 2009-05-24 11:42 scfener.data.dalton=0A-rw-r--r--= =A0 1 workshop workshop=A0 151004 2009-05-24 11:42 SIRIFC=0A-rw-r--r--=A0 = 1 workshop workshop=A0 =A0 46448 2009-05-24 11:42 SIRIUS.RST=0A-rw-r--r--= =A0 1 workshop workshop=A0 =A0 35392 2009-05-24 11:42 vecta.data=0A=0ASince= rely yours=0A=0A=0A=0A-=3D This is automatically added to each message by t= he mailing script =3D-=0ATo recover the email address of the author of the = message, please change=0Athe strange characters on the top line to the [*] si= gn. You can also=0A=0A= =0A=0A=A0 =A0 =A0 http://ww= w.ccl.net/cgi-bin/ccl/send_ccl_message=0A=0AE-mail to administrators: CHEMI= STRY-REQUEST[*]ccl.net or use=0A=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/se= nd_ccl_message=0A=0A=0A=A0 =A0 =A0 http://www.ccl.ne= t/chemistry/sub_unsub.shtml=0A=0ABefore posting, check wait time at: http:/= /www.ccl.net=0A=0A=0AConferences: http://serve= r.ccl.net/chemistry/announcements/conferences/=0A=0ASearch Messages: http:/= /www.ccl.net/chemistry/searchccl/index.shtml=0A=0AIf your mail bounces from= CCL with 5.7.1 error, check:=0A=A0 =A0 =A0= =0A=0A--1018391901-505390159-1338117582=:65485 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Mojde= h;
Are you sure the SAPT2008 ( and also DALTON) prog= ram has been correctly compiled? This error is most likely about compilatio= n.
Best
Mehdi
 
 
--------------------------------------------= ---------------------------------------------------------------------------= -------  
`The man who makes no mistakes does not usually= make anything.'
          &nb= sp;            =            Edward John Ph= elps (1822-1900)
--------------------------------------------------= ---------------------------------------------------------------------------= -
Mehdi D. Esrafili, Ph.D.
Assistant Professor of Physical Chem= istry 
Current address: Department of Chemistry,
Faculty of Basic Sciences,University of
Margheh, Iran.
= E-mail 1: m_esrafili[*]yahoo.com
E-mail 2: esrafi= li[*]maragheh.ac.ir
----------------------------------------------------------------------= --------------------------------------------------------

From: mozhdeh Mohamadpour mozhdehmohammadpour_._gmail.com <owner-chemistry[*]ccl.net>
= To: "Esrafili, Mehdi D " <m_esrafili[*]yahoo.com> Sent: Saturday, May 26,= 2012 12:15 PM
Subject: CCL: A problem using Sapt2008

=0A
Sent to CCL b= y: "mozhdeh  Mohamadpour" [mozhdehmohammadpour ~~ gmail.com]
Dear Subscribers
I have use= d a Saptdft calculation for a system of a krypton dimer (KrKr) with specify= ing basis sets by ATOMBASIS( aug-ccPvdz) which I could not get results when= it came to tran subroutines, It seems that there are some files which they= cannot be found and because of this the program has been aborted.
I wou= ld be grateful if you could look in the following paragraphs including sapt= dft error message of my output, and reply me how we could overcome this pro= blem.

##############################################################= #####
####                Run T= ransformation program.              ###= #
###################################################################
Kr-Kr
&TRN
  ISITALCH=3DF, ISITG88=3DF, ISITG90=3DF, ISITHNDO=3DF, ISITMICR=3DF, ISITANEW=3DF,
&nb= sp; ISITDALT=3DT, OUT=3DF, TOLER=3D15, SPHG=3DT, DIMER=3DF, MEMTRAN=3D50000= 0000, BLKMB=3DF,
  basis=3D'sssssppppddssspppddsssssppppdd+',
&= nbsp; tags=3D'mmmmmmmmmaammmmmmmmmmmmmmmmmbb+'
&END

&C= CINP
  CCPRINT=3DF, VCRIT=3D1.0D-14, TOLITER=3D1.0D-12
&EN= D

&INPUTCOR
  SAPTKS=3DT,
  PRINT=3DF, MEMSAPT= =3D40000000
&END

&SAPTDFT
  CKSDISP=3DT, CKSIND= =3DT
&END
rm: cannot remove `docc': No such file or directory    --------------------------------------------------
 = ;   GENERAL N5 TRANSFORMATION PROGRAM        &nbs= p;    
    Sequential Version.     = ;                     &nb= sp;
    Copyright (C) 1990. S. Rybak      &n= bsp;            
    Copyright (C) 1996-2008    &nbs= p;
    R. Bukowski, W. Cencek, P. Jankowski, M. Jeziorska,&n= bsp;
    B. Jeziorski, S. A. Kucharski, V. F. Lotrich, =      
    A. J. Misquitta, R. Moszynski, K. = Patkowski,       
    R. Podeszwa, S. R= ybak, K. Szalewicz, H. L. Williams,
    R. J. Wheatley, P. E= . S. Wormer, and P. S. Zuchowski.
    All rights reserved.    Part of SAPT suite. Version 2008.2
    ------= --------------------------------------------


------------------= ------------------
Requested memory is         = ;     500000000  words
---------------------------------= ---
f90 allocated            500000000&n= bsp; words
Memory allocation looks like it succeeded

forrtl: No such file or directory
forrtl: severe (29): file not fou= nd, unit 2, file /home/workshop/KrKr-ds/vectb.data
Image    &n= bsp;         PC           = ;     Routine            Line =       Source           
= tran              00000000004DB73A = ; Unknown              Unknown  Un= known
tran              00000000004D= A2B5  Unknown              Unknown=   Unknown
tran              000= 00000004886D6  Unknown             = Unknown  Unknown
tran            &n= bsp; 000000000042C305  Unknown              Unknown  Unknown
tran      &n= bsp;       000000000042BAC1  Unknown    &nbs= p;         Unknown  Unknown
tran    =           000000000043D381  Unknown  &n= bsp;           Unknown  Unknown
tran = ;             000000000040CA19  Unknown=               Unknown  Unknown
= tran              000000000041540F = ; Unknown              Unknown  Un= known
tran              000000000041= 4CCB  Unknown              Unknown=   Unknown
tran              000= 000000040E263  Unknown              Unknown  Unknown
tran          &n= bsp;   000000000040390C  Unknown        &nbs= p;     Unknown  Unknown
libc.so.6      &n= bsp;   00007F080DABBAFD  Unknown         = ;     Unknown  Unknown
tran        &= nbsp;     0000000000403809  Unknown      &nb= sp;       Unknown  Unknown
Command exited with non-= zero status 29
0.00user 0.00system 0:00.00elapsed 0%CPU (0avgtext+0avgda= ta 14720maxresident)k
0inputs+0outputs (0major+986minor)pagefaults 0swap= s
total 15400
drwxrwxr-x  2 workshop workshop    4096= 2009-05-24 11:42 .
drwxr-xr-x 38 workshop workshop    4096 2= 009-05-24 11:41 ..
-rw-r--r--  1 workshop workshop    927= 56 2009-05-24 11:42 AOONEINT
-rw-r--r--  1 workshop workshop    7519 2009-05-24 11:42 DALTON.BAS
-rwxr-xr-x = ; 1 workshop workshop      411 2009-05-24 11:42 file5.dat-rw-r--r--  1 workshop workshop  3002704 2009-05-24 11:42 h1A.da= ta
-rw-r--r--  1 workshop workshop        0 200= 9-05-24 11:42 h2A.data
-rw-r--r--  1 workshop workshop   =     0 2009-05-24 11:42 h2B.data
-rw-r--r--  1 workshop w= orkshop      106 2009-05-24 11:42 infoa.data
-rw-r--r--&n= bsp; 1 workshop workshop      69 2009-05-24 11:42 infob.dat= a
-rw-r--r--  1 workshop workshop      13 2009-05-2= 4 11:42 info.data
-rw-r--r--  1 workshop workshop 12051388 2009-05-= 24 11:42 inta.data
-rw-r--r--  1 workshop workshop    &nb= sp; 35 2009-05-24 11:42 interface.input
-rwxr-xr-x  1 workshop wor= kshop      227 2009-05-24 09:08 KrKr-dsA.dal
-rwxr-xr-x  1 workshop workshop    7172 20= 09-05-24 10:54 KrKr-dsA.mol
-rwxr-xr-x  1 workshop workshop  &= nbsp;   234 2009-05-24 09:09 KrKr-dsB.dal
-rwxr-xr-x  1 worksh= op workshop    7177 2009-05-24 10:54 KrKr-dsB.mol
-rwxr-xr-x&= nbsp; 1 workshop workshop      267 2009-05-24 09:09 KrKr-dsM= A.dal
-rwxr-xr-x  1 workshop workshop    7047 2009-05-24= 10:53 KrKr-dsMA.mol
-rwxr-xr-x  1 workshop workshop    &= nbsp; 267 2009-05-24 09:09 KrKr-dsMB.dal
-rwxr-xr-x  1 workshop wor= kshop    7047 2009-05-24 10:53 KrKr-dsMB.mol
-rw-r--r-- = 1 workshop workshop    84928 2009-05-24 11:42 KrKr-ds.out.ifort<= br>-rwxr-xr-x  1 workshop workshop      411 2009-05-24 = 11:40 KrKr-dsP.data
-rwxr-xr-x  1 workshop workshop    &n= bsp; 418 2009-05-24 11:17 KrKr-dsP.data~
-rw-r--r--  1 workshop workshop      21 2009-05-24 11:42 ksi.data
-rw= -r--r--  1 workshop workshop    93712 2009-05-24 11:42 onela= .data
-rw-r--r--  1 workshop workshop    93712 2009-05-24= 11:42 onelb.data
-rw-r--r--  1 workshop workshop    &nbs= p; 26 2009-05-24 11:42 scfener.data.dalton
-rw-r--r--  1 workshop = workshop  151004 2009-05-24 11:42 SIRIFC
-rw-r--r--  1 worksh= op workshop    46448 2009-05-24 11:42 SIRIUS.RST
-rw-r--r--&nb= sp; 1 workshop workshop    35392 2009-05-24 11:42 vecta.data
<= br>Sincerely yours



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--1018391901-505390159-1338117582=:65485-- From owner-chemistry@ccl.net Sun May 27 12:49:00 2012 From: "Max J Prendergast eneas[a]usal.es" To: CCL Subject: CCL: FFE available for windows? Message-Id: <-46999-120527124744-31954-Qda366XXAoDy4vYlBWwkIA/a\server.ccl.net> X-Original-From: "Max J Prendergast" Date: Sun, 27 May 2012 12:47:41 -0400 Sent to CCL by: "Max J Prendergast" [eneas~!~usal.es] Hi everyone, Does anybody knows if the new version of Tinker has the Force Field Explorer available for Windows? Apparently, there are only the software for Linux and Mac in the web of TINKER. Thanks a lot. From owner-chemistry@ccl.net Sun May 27 15:30:00 2012 From: "polosan silviu spol68]=[yahoo.com" To: CCL Subject: CCL:G: Specifying Different Basis Sets in G09 Message-Id: <-47000-120527124143-25925-tMecKnlm0BeiKN+6dG/9qA~!~server.ccl.net> X-Original-From: polosan silviu Content-Type: multipart/alternative; boundary="958549312-1357054931-1338136894=:47850" Date: Sun, 27 May 2012 09:41:34 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: polosan silviu [spol68.=.yahoo.com] --958549312-1357054931-1338136894=:47850 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hi, =A0 But can we do such a thing in Gaussian 03W (Windows)? Thank you Dr. Silviu POLOSAN National Institute of Materials Physics e-mails: silv=infim.ro --- On Wed, 5/23/12, Andrew Yeung andrew.yeung,chem.tamu.edu wrote: > From: Andrew Yeung andrew.yeung,chem.tamu.edu Subject: CCL:G: Specifying Different Basis Sets in G09 To: "Polosan, Silviu Pavel " Date: Wednesday, May 23, 2012, 7:22 PM The following links should be helpful: http://www.gaussian.com/g_tech/g_ur/m_input.htm=20 http://www.gaussian.com/g_tech/g_ur/m_basis_sets.htm http://www.gaussian.com/g_tech/g_ur/k_pseudo.htmAfter specifying the basis = sets, you have to specify the ECP. Ru 0 =A0lanl2dz =A0**** =A0C 0=20 =A06-31g =A0**** =A0H 0=20 =A06-31g =A0**** =A0N 0=20 =A06-31g =A0**** Ru 0 =A0lanl2dz Andrew Yeung Donald J. Darensbourg Research Group Department of Chemistry, Texas A&M University 3255 TAMU College Station, TX 77843-3255 Tel: 979 845 4837 On 2012-05-23 7:37 AM, Robert Perkins cclnanolab%gmail.com wrote:=20 Hello, How to specify different basis sets for different atoms in g09? I the following code correct? Thanks RP # b3lyp/gen opt 1 0 =A0C=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0.82961500=A0=A0 -1= .04932500=A0=A0=A0 0.30920000 =A0H=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1.28904100=A0=A0=A0= 2.08493100=A0=A0 -0.67440500 =A0Ru =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 -3.19122600=A0=A0 -0.04682= 200=A0=A0 -0.02309400 Ru 0 =A0lanl2dz =A0**** =A0C 0=20 =A06-31g =A0**** =A0H 0=20 =A06-31g =A0**** =A0N 0=20 =A06-31g =A0**** --958549312-1357054931-1338136894=:47850 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Hi,
 
But can we do such a thing in Gaussian 03W (Windows)?
Thank you

Dr. Silviu POLOSAN
National Institute of Materials= Physics
e-mails: silv=infim.ro

--- On Wed, 5/23/12, Andrew Ye= ung andrew.yeung,chem.tamu.edu <owner-chemistry=ccl.net> w= rote:

From: Andrew Yeung andrew.yeung,chem.tamu.edu <= ;owner-chemistry=ccl.net>
Subject: CCL:G: Specifying Different Basis = Sets in G09
To: "Polosan, Silviu Pavel " <spol68=yahoo.com>= ;
Date: Wednesday, May 23, 2012, 7:22 PM

The following links should be helpful:
After specifying the basis sets, you have to specify the ECP.
Ru 0
 lanl2dz
 ****
 C 0
 6-31g
 = ;****
 H 0
 6-31g
 ****
 N 0
 6-3= 1g
 ****

Ru 0
 lanl2dz


Andrew Yeung
Donald J. Darensbourg Research Group
Department of Chemistry, Texas A&M University
3255 TAMU
College Station, TX 77843-3255

Tel: 979 845 4837

On 2012-05-23 7:37 AM, Robert Perkins cclnanolab= %gmail.com wrote:=20
Hello,

How to specify different basis sets= for different atoms in g09?
I the following code correct?
Thanks
= RP


# b3lyp/gen opt

1 0
 C    =             &nb= sp; 0.82961500   -1.04932500    0.30920000
&nbs= p;H            =       1.28904100    2.08493100 = ;  -0.67440500
 Ru        &= nbsp;       -3.19122600   -0.046822= 00   -0.02309400

Ru 0
 lanl2dz
 ****
&n= bsp;C 0
 6-31g
 ****
 H 0
 6-31g
 = ;****
 N 0
 6-31g
 ****




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