From owner-chemistry@ccl.net Sat Jan 6 05:58:01 2007 From: "Christos Kefalidis kefalidi:-:chem.auth.gr" To: CCL Subject: CCL: G03:freq calculations Message-Id: <-33332-070106051213-8321-ABM7AaeGMA8f1nr7GIp0QQ|a|server.ccl.net> X-Original-From: Christos Kefalidis Content-Type: multipart/alternative; boundary=Apple-Mail-1-790608803 Date: Sat, 6 Jan 2007 11:39:29 +0200 Mime-Version: 1.0 (Apple Message framework v752.2) Sent to CCL by: Christos Kefalidis [kefalidi[]chem.auth.gr] --Apple-Mail-1-790608803 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=UTF-8; delsp=yes; format=flowed Dear Soumya, You have to increase the memory in order for the calculation of =20 frequencies to run faster. So for example if you have 2 Gb of memory you can write %mem=3D2000Mb. I think that this will help, Christos On 03 =CE=99=CE=B1=CE=BD 2007, at 9:48 =CE=A0=CE=9C, soumya s =20 soumya_samineni_._rediffmail.com wrote: > > Sent to CCL by: "soumya s" [soumya_samineni-x-rediffmail.com] > Dear people, > Naive question ... sry. > I try to run a freq calculation on porphyrin > > %nproc=3D8 > %mem=3D8MW > opt freq b3lyp/6-31g* nosymm > > 0 1 > ....... > ........ > > and the frequency calculation took almost 10hrs (is this =20 > resonable!!).. how can i make the calculations run better (other =20 > than increasing the no. of procs..) > > thanx in advance > > > > -=3D This is automatically added to each message by the mailing =20 > script =3D- > To recover the email address of the author of the message, please =20 > change> Conferences: http://server.ccl.net/chemistry/announcements/=20 > conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: =20 > search)> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-=20 > +-+-+ > > Christos E. Kefalidis, PhD Candidate, Research Group of Prof. Tsipis, Laboratory of Applied Quantum Chemistry, Department of Chemistry, Aristotle University of Thessaloniki, GREECE --Apple-Mail-1-790608803 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=UTF-8 Dear Soumya,

You have to increase the = memory in order for the calculation of frequencies to run = faster.
So for example if you have 2 Gb of memory you can = write=C2=A0=C2=A0%mem=3D2000Mb.
I think that this will = help,

Christos


On 03 =CE=99=CE= =B1=CE=BD 2007, at 9:48 =CE=A0=CE=9C, soumya s = soumya_samineni_._rediffmail.com wrote:


Sent to = CCL by: "soumya=C2=A0 s" = [soumya_samineni-x-rediffmail.com]
Dear = people,
Naive question ... = sry.
I try to run a freq calculation = on porphyrin=C2=A0

%mem=3D8MW
opt freq b3lyp/6-31g* nosymm

0 = 1
.......

and the frequency calculation took almost 10hrs (is = this resonable!!).. how can i make the calculations run better (other = than increasing the no. of procs..)

thanx in advance



-=3D This is automatically added = to each message by the mailing script =3D-
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=

Christos E. = Kefalidis,
PhD = Candidate,
Research Group of Prof. = Tsipis,
Department of = Chemistry,
Aristotle University of = Thessaloniki,
=

= --Apple-Mail-1-790608803-- From owner-chemistry@ccl.net Sat Jan 6 11:29:01 2007 From: "Yi Wen Dong yyyy2469-*-163.com" To: CCL Subject: CCL: [On Refuse List] How to add polarization and/or diffuse functions to ECP basis sets? Message-Id: <-33333-070106051213-8322-UpOvAv3pUx4OZIgXcZ0gZg(-)server.ccl.net> X-Original-From: "Yi Wen Dong" Date: Sat, 6 Jan 2007 09:14:00 -0500 Sent to CCL by: "Yi Wen Dong" [yyyy2469[#]163.com] Dear all would you like to tell me How to add polarization and/or diffuse functions to ECP basis sets? For example, Lanl2DZ basis set. Any comments or suggestions will be appreciated. Thank you in advance. Best wishes Dr. Yi-wen Dong From owner-chemistry@ccl.net Sat Jan 6 13:25:01 2007 From: "Gibbs, Alan C. PRDUS AGIBBS^prdus.jnj.com" To: CCL Subject: CCL: charge density gradient paths Message-Id: <-33334-070105112858-18570-y5NjYM+TedxiD7QIzUqJjA##server.ccl.net> X-Original-From: "Gibbs, Alan C. [PRDUS]" Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C730E1.D517C9BC" Date: Fri, 5 Jan 2007 10:54:51 -0500 MIME-Version: 1.0 Sent to CCL by: "Gibbs, Alan C. [PRDUS]" [AGIBBS ~~ prdus.jnj.com] This message is in MIME format. Since your mail reader does not understand this format, some or all of this message may not be legible. ------_=_NextPart_001_01C730E1.D517C9BC Content-Type: text/plain; charset="iso-8859-1" Hi CCLers, I am attempting to plot charge distribution gradient paths using the AIMPAC grdvec utility. I managed to compile grdvec recently on Linux and have successfully plotted (both xw and ps) gradients for the included demo, c4h4-tetrahedrane wavefunction. However, when attempting plotting of my own systems the following fortran error is thrown: startio: illegal unit number apparent state: unit 10 named test.wfn lately reading sequential formatted external IO Aborted (core dumped) I do not see obvious differences between wavefunction file formats... Please let me know if you have an idea how to resolve this or if you know of another application that can do similar plotting. Al ------_=_NextPart_001_01C730E1.D517C9BC Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable charge density gradient paths

Hi CCLers,
I am attempting to plot charge distribution gradient = paths using the AIMPAC grdvec utility.  I managed to compile = grdvec recently on Linux and have successfully plotted (both xw and ps) = gradients for the included demo, c4h4-tetrahedrane wavefunction.  = However, when attempting plotting of my own systems the following = fortran error is thrown:

startio: illegal unit number
apparent state: unit 10 named test.wfn
lately reading sequential formatted external = IO
Aborted (core dumped)
I do not see obvious differences between = wavefunction file formats...

Please let me know if you have an idea how to resolve = this or if you know of another application that can do similar = plotting.

Al

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