From owner-chemistry@ccl.net Sun Jun 21 01:47:00 2015 From: "Kaushik Hatua kaushikhatua[]yahoo.in" To: CCL Subject: CCL: Polarizability derivative Message-Id: <-51464-150621014518-25336-GVIAUuinoCohbJ/+hSItHA[a]server.ccl.net> X-Original-From: Kaushik Hatua Content-Type: multipart/alternative; boundary="_348C0661-50D6-49F6-8A07-29EC60C425C2_" Date: Sun, 21 Jun 2015 11:14:27 +0530 MIME-Version: 1.0 Sent to CCL by: Kaushik Hatua [kaushikhatua]*[yahoo.in] --_348C0661-50D6-49F6-8A07-29EC60C425C2_ Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="Windows-1252" During RAMAN calculation dipole derivative and polarizability derivative ar= e given in a matrix form. Can anybody help me to understand these matrix el= ements? For polarizability there are nine component so does the derivatives= . But which is diagonal xx yy zz and which are off diagonal component? Sent from Nokia Lumia = --_348C0661-50D6-49F6-8A07-29EC60C425C2_ Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset="Windows-1252"
During RAMAN calculation dipole derivative and pol= arizability derivative are given in a matrix form. Can anybody help me to u= nderstand these matrix elements? For polarizability there are nine componen= t so does the derivatives. But which is diagonal xx yy zz and which are off= diagonal component?

Sent from Nokia Lumia
= --_348C0661-50D6-49F6-8A07-29EC60C425C2_-- From owner-chemistry@ccl.net Sun Jun 21 15:06:01 2015 From: "Igors Mihailovs igors.mihailovs0]=[gmail.com" To: CCL Subject: CCL:G: queries regarding error terminations Message-Id: <-51465-150621150249-19925-MRXDPSQ+It/LBVisNO1wyA^-^server.ccl.net> X-Original-From: Igors Mihailovs Content-Type: multipart/alternative; boundary=001a113990c656f7a205190bcda0 Date: Sun, 21 Jun 2015 22:02:24 +0300 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igors.mihailovs0,+,gmail.com] --001a113990c656f7a205190bcda0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Good day, Mr. Sarkar, 1) If You are using Gaussian, please tell that explicitly. 2) Before asking, please google for Your error. Or browse some databases, like http://www.acceleratediscovery.ca/wiki/Gaussian_Error_Messages, for example. Or http://rsc.anu.edu.au/~mcoote/software.php. Or http://biowulf.nih.gov/apps/gaussian/. Or https://superbeton.wordpress.com/2007/07/08/gaussian-error-messages/. Or any another, because the CCL servers have limited disk space for our questions, so it would be nice if we first try to find the answer by ourselves, only then asking questions. Especially this option should be considered if You are going to attach some huge .OUT file to Your post. 3) Feel free to write to help++gaussian.com, they are really helpful. 4) Considering the question proper =E2=80=93 You have probably run out of t= he disk space. Maybe splitting the .CHK or .RWF file accross multiple partitions could help You. With best wishes, Igors Mihailovs (engineer) Institute of Solid State Physics University of Latvia 2015-06-16 10:22 GMT+03:00 Sounak Sarkar sarkar.sounak009^gmail.com < owner-chemistry++ccl.net>: > > Sent to CCL by: "Sounak Sarkar" [sarkar.sounak009 ~~ gmail.com] > hi, > I need your suggestion regarding a simple optimization calculation which > I am trying to do.It is always showing 'some error' which I am not able > to understand and because of which the SCF convergence is not happening.I > have attached the input and output files. > the input file- > --001a113990c656f7a205190bcda0 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Good day, Mr. Sarkar,

1) If You are usi= ng Gaussian, please tell that explicitly.
2) Before asking, pleas= e google for Your error. Or browse some databases, like=C2=A0http://www.acceleratediscovery.ca/wiki/Gaussian_Error_Messages, for= example. Or=C2=A0http://rsc.anu.edu.au/~mcoote/software.php. Or=C2=A0http://bio= wulf.nih.gov/apps/gaussian/. Or=C2=A0https://superbeton.wordpress= .com/2007/07/08/gaussian-error-messages/. Or any another, because the C= CL servers have limited disk space for our questions, so it would be nice i= f we first try to find the answer by ourselves, only then asking questions.= Especially this option should be considered if You are going to attach som= e huge .OUT file to Your post.
3) Feel free to write to help++gaussian.com, they= are really helpful.
4) Considering the question proper =E2=80=93= You have probably run out of the disk space. Maybe splitting the .CHK or .= RWF file accross multiple partitions could help You.

With best wishes,
Igors Mihailovs (engineer)
Institute of Solid State Physics
University of Latvi= a


2015-06-16 10:22 GMT+03:00 Sounak Sarkar sar= kar.sounak009^gmail.com = <owner-chem= istry++ccl.net>:

Sent to CCL by: "Sounak=C2=A0 Sarkar" [sarkar.sounak009 ~~ gmail.com]<= br> hi,
I need your suggestion regarding a simple optimization calculation which I am trying to do.It is always showing 'some error' which I am not = able
to understand and because of which the SCF convergence is not happening.I have attached the input and output files.
the input file-
--001a113990c656f7a205190bcda0--