From owner-chemistry@ccl.net Mon Aug 18 06:58:00 2014 From: "zvitnik zvitnik * chem.bg.ac.rs" To: CCL Subject: CCL:G: Error termination in NtrErr: NtrErr called from FIOCnC. Message-Id: <-50408-140818065619-26986-c4BcJChSHSuQQdOWJxH0ig===server.ccl.net> X-Original-From: zvitnik Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Mon, 18 Aug 2014 12:56:11 +0200 MIME-Version: 1.0 Sent to CCL by: zvitnik [zvitnik++chem.bg.ac.rs] Hi, Try to enlarge the amount of memory %Mem= (no more than half of the available on your sistem). You do not need calcall if you do not calculate transition state. To get vibrations add Freq to your keywords list. Best regards, ZV On 2014-08-16 12:16, ravinder suresh konda rkonda98|a|gmail.com wrote: > Sent to CCL by: "ravinder suresh konda" [rkonda98_+_gmail.com] > hi sir while i am optimizing the 24 atom file by using the following > path > > %mem=512mb > # opt=(calcall,maxcycle=200) mp2/6-311++g(d,p) scf=(qc,maxcycle=2048) > but i am getting the error > > dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = > 512 > defal = T LstWrd = 67072 FType=2 > FMxFil=10000 > > Number 0 > Base 20480 > End 67072 > End1 67072 > Wr Pntr 20480 > Rd Pntr 20480 > Length 46592 > Error termination in NtrErr: > NtrErr called from FIOCnC. > who to over come plz tell me > > > > 2Q:another qustion sir 24 atom file same path that can be optimized > by Gaussian09 but Gaussian 03 is not showing the vibrational > levels.so > that's > i taken the Gaussian 09 output file as a input file and i optimized > than i am getting the > Error termination in NtrErr: > NtrErr called from FIOCnC. why and how to over come pl z tell me sir > thank you > > Ravinder konda > email:rkonda98-*-gmail.com > School of Physical Sciences > Swami Ramanand Teerth Marathwada University > Nanded-431606 > (Maharashtra-INDIA) > > > > -= This is automatically added to each message by the mailing script > =- > To recover the email address of the author of the message, please > change> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ From owner-chemistry@ccl.net Mon Aug 18 07:32:01 2014 From: "Tzu-Jen Lin tzujenlin999~!~gmail.com" To: CCL Subject: CCL: imaginary polarizability Message-Id: <-50409-140818004012-18052-d2LhoMfVt2MaaWM/C93Jsw .. server.ccl.net> X-Original-From: "Tzu-Jen Lin" Date: Mon, 18 Aug 2014 00:40:11 -0400 Sent to CCL by: "Tzu-Jen Lin" [tzujenlin999/a\gmail.com] Dear CCL I would like to use sum-over-state to compute frequency-dependent polarizability by G09. What I am wondering is that is it possible to compute the polarizability at imaginary frequency since G09 seems only to support real frequency. BEST, Tzu-Jen Lin From owner-chemistry@ccl.net Mon Aug 18 08:56:00 2014 From: "Mozhdeh Mohammadpour mozhdehmohammadpour!^!gmail.com" To: CCL Subject: CCL: imaginary polarizability Message-Id: <-50410-140818085325-29372-FBVLtDo5A/5zMkfGMn/qXQ++server.ccl.net> X-Original-From: Mozhdeh Mohammadpour Content-Type: multipart/alternative; boundary=001a11c288f2cf74a00500e6da87 Date: Mon, 18 Aug 2014 17:23:16 +0430 MIME-Version: 1.0 Sent to CCL by: Mozhdeh Mohammadpour [mozhdehmohammadpour[#]gmail.com] --001a11c288f2cf74a00500e6da87 Content-Type: text/plain; charset=ISO-8859-1 as far as I know, imaginary polarizability is not related to imaginary frequency at all and it has its meaning itself. imaginary frequencies is due to the fact that your structure is not in minimum. but if you have some negative freqs with low value e.g lower than -30 cm-1 , program does not consider those freqs and will do the your desired job for remained freqs. On Mon, Aug 18, 2014 at 9:10 AM, Tzu-Jen Lin tzujenlin999~!~gmail.com < owner-chemistry*ccl.net> wrote: > > Sent to CCL by: "Tzu-Jen Lin" [tzujenlin999/a\gmail.com] > Dear CCL > > I would like to use sum-over-state to compute frequency-dependent > polarizability by G09. What I am wondering is that is it possible to > compute the polarizability at imaginary frequency since G09 seems only to > support real frequency. > > BEST, > Tzu-Jen Lin> > > --001a11c288f2cf74a00500e6da87 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
as far as I know, imaginary polarizability is not rel= ated to imaginary frequency at all and it has its meaning itself. imaginary= frequencies is due to the fact that your structure is not in minimum. but = if you have some negative freqs with low value e.g lower than -30
=A0cm-1 , program does not consider those freqs and will do the your = desired job for remained freqs.

On Mon, Aug 18, 2014 at 9:10 AM, Tzu-Jen Lin tz= ujenlin999~!~gmail.com &= lt;owner-chemi= stry*ccl.net> wrote:

Sent to CCL by: "Tzu-Jen=A0 Lin" [tzujenlin999/a\gmail.com]
Dear CCL

I would like to use sum-over-state to compute frequency-dependent polarizab= ility by G09. What I am wondering is that is it possible to compute the pol= arizability at imaginary frequency since G09 seems only to support real fre= quency.

BEST,
Tzu-Jen Lin



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--001a11c288f2cf74a00500e6da87-- From owner-chemistry@ccl.net Mon Aug 18 12:12:00 2014 From: "Ruud Kenneth kenneth.ruud-x-uit.no" To: CCL Subject: CCL: imaginary polarizability Message-Id: <-50411-140818120906-17164-pNfBcD1xjjJ7dXy2ie4+sQ-.-server.ccl.net> X-Original-From: Ruud Kenneth Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_ED7F1A46921D408D9FBBDCD84BFA215Duitno_" Date: Mon, 18 Aug 2014 16:08:49 +0000 MIME-Version: 1.0 Sent to CCL by: Ruud Kenneth [kenneth.ruud-#-uit.no] --_000_ED7F1A46921D408D9FBBDCD84BFA215Duitno_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable I think the imaginary properties discussed are different in the question an= d in the answer. Imaginary vibrational frequencies are of course related to= non-stationary points on the potential energy surface. The imaginary part of the polarizability is related to the absorption cross= section of the molecule, and the polarizability dispersion for imaginary f= requencies can be used to calculate intermolecular dispersion forces. The polarizability at imaginary frequencies can be calculated at least with= the Dalton quantum chemistry program (www.daltonprogram.org), which is free of charge, us= ing the complex polarization propagator approach. What the options in G09 w= ould be, I do not know. Best regards, Kenneth Ruud UiT The Arctic University of Norway Telephone: +47 77623101 http://www.ctcc.no/people/senior-scientists/ruud/index.html On Aug 18, 2014, at 2:53 PM, Mozhdeh Mohammadpour mozhdehmohammadpour!^!gma= il.com wrote: as far as I know, imaginary polarizability is not related to imaginary freq= uency at all and it has its meaning itself. imaginary frequencies is due to= the fact that your structure is not in minimum. but if you have some negat= ive freqs with low value e.g lower than -30 cm-1 , program does not consider those freqs and will do the your desired = job for remained freqs. On Mon, Aug 18, 2014 at 9:10 AM, Tzu-Jen Lin tzujenlin999~!~gmail.com > wro= te: Sent to CCL by: "Tzu-Jen Lin" [tzujenlin999/a\gmail.com= ] Dear CCL I would like to use sum-over-state to compute frequency-dependent polarizab= ility by G09. What I am wondering is that is it possible to compute the pol= arizability at imaginary frequency since G09 seems only to support real fre= quency. BEST, Tzu-Jen Lin -=3D This is automatically added to each message by the mailing script =3D- E-mail to subscribers: CHEMISTRY*ccl.net or use:E-mail to administrators: CHEMISTRY-REQUEST*ccl.net or usehttp://www.ccl.net/chemistry/sub_unsub.shtml Content-Transfer-Encoding: quoted-printable 
I think the imagi=
nary properties discussed are different in the question and in the answer. =
Imaginary vibrational frequencies are of course related to non-stationary p=
oints on the potential energy surface.

The imaginary part of the polarizability is related to the absorption cross=
 section of the molecule, and the polarizability dispersion for imaginary f=
requencies can be used to calculate intermolecular dispersion forces.

The polarizability at imaginary frequencies can be calculated at least with=
 the Dalton quantum chemistry program (www.daltonprogram.org<=
http://www.daltonprogram.org>), which is free of charge, using the c=
omplex polarization propagator approach. What the options in G09 would be, =
I do not know.


Best regards,

Kenneth Ruud
UiT The Arctic University of Norway
Telephone: +47 77623101
htt=
p://www.ctcc.no/people/senior-scientists/ruud/index.html

On Aug 18, 2014, at 2:53 PM, Mozhdeh Mohammadpour mozhdehmohammadpour!= ^!gmail.com wrote:

as far as I know, imaginary polarizability is not related to imaginary= frequency at all and it has its meaning itself. imaginary frequencies is d= ue to the fact that your structure is not in minimum. but if you have some = negative freqs with low value e.g lower than -30
 cm-1 , program does not consider those freqs and will do the your des= ired job for remained freqs.


On Mon, Aug 18, 2014 at 9:10 AM, Tzu-Jen Lin tzu= jenlin999~!~gmail.com <owner-chemistry*ccl.net> wrote:

Sent to CCL by: "Tzu-Jen  Lin" [tzujenlin999/a\gmail.com]
Dear CCL

I would like to use sum-over-state to compute frequency-dependent polarizab= ility by G09. What I am wondering is that is it possible to compute the pol= arizability at imaginary frequency since G09 seems only to support real fre= quency.

BEST,
Tzu-Jen Lin



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