From owner-chemistry@ccl.net Wed Aug 13 14:36:00 2008
From: "Ol Ga eurisco1_-_pochta.ru" <owner-chemistry() server.ccl.net>
To: CCL
Subject: CCL:G: guidance for gauss 03
Message-Id: <-37565-080813133741-13257-9HGAgNGX9ipmoLHTCIgmKw() server.ccl.net>
X-Original-From: "Ol  Ga" <eurisco1/a\pochta.ru>
Date: Wed, 13 Aug 2008 13:37:37 -0400


Sent to CCL by: "Ol  Ga" [eurisco1*_*pochta.ru]
Dear Deepak Asthana,

To do frequency dependent (hyper)polarizability calculation please see below route sections of test-jobs for Gaussian03 (I think it is the answer )

#p rhf/3-21g polar geom=modela test cphf=rdfreq

Gaussian Test Job 459 (Part 4)
h2co polarizability with separate x,y, read in w

0,1
c o h h
{blank line}
0.1

--Link1--
#p rhf/3-21g polar geom=modela test cphf=(rdfreq,eqsolv) scrf=iefpcm

Gaussian Test Job 459 (Part 9)
h2co polarizability with equilibrium solvation, w>0

0,1
c o h h
{blank line}
0.1

--Link1--
#p rhf/3-21g polar geom=modela test cphf=rdfreq scrf=iefpcm

Gaussian Test Job 459 (Part 10)
h2co polarizability with non-equilibrium solvation, w>0

0,1
c o h h
{blank line}
0.1

Sincerely,

Ol Ga


----- Original Message ----- 
> From: "Deepak Asthana deepakasthana82-x-gmail.com" <owner-chemistry{:}ccl.net>
To: "Ga, Ol " <eurisco1{:}pochta.ru>
Sent: Wednesday, August 13, 2008 11:29 AM
Subject: CCL: guidance for gauss 03


> 
> 
> Sent to CCL by: "Deepak  Asthana" [deepakasthana82-$-gmail.com]
> I want to do a frequency dependent hyperpolarizability calculation usin guass 03. Whenever i am trying there is a syntax error messege. I am following the gauss 03 manual and i have successfully done the hyperpolarizability calculations(DFT,HF)for static frequency but i am not able to do frequency dependent hyperpolarizability calculation. The keywords i am using are: Polar CPHF=RdFreq(w=0.024)
> I want first hyperpolarizability at 1907 nm wavelength. Please suggest me the correct way to do so. I shall be highly obilised.
> 
> Thanks
> Deepak Asthana
> Ph.D.(Chem.) student
> JNU, New Delhi, India
>