From owner-chemistry@ccl.net Sat Feb 27 04:05:01 2010 From: "partha kundu partha1kundu]=[yahoo.com" To: CCL Subject: CCL: hyperpolarizability calculation Message-Id: <-41334-100227040254-26593-cnNZFYUuqBtatJ7BIzaqNw^_^server.ccl.net> X-Original-From: "partha kundu" Date: Sat, 27 Feb 2010 04:02:50 -0500 Sent to CCL by: "partha kundu" [partha1kundu!^!yahoo.com] Dear All, I am trying to calculate hyperpolarizability of a molecule. First I did the optimization. Then for calculating hyperpolarizability I wrote the route section: # hf/6-31g(d) geom=connectivity polar=enonly The output I got has hyperpolarizability in two blocks: Static Hyperpolarizability: K= 1 block: 1 1 -0.250619D-01 K= 2 block: 1 2 1 0.540535D-01 2 -0.519212D-02 0.910398D-01 K= 3 block: 1 2 3 1 -0.793647D-01 2 -0.665535D-01 -0.172483D-01 3 0.130175D+00 0.487528D-01 -0.635761D-01 AND HyperPolar=0. 1003342,0.0207818,-0.0052333,-0.0634563,-0.0086353,-0.0246153,0.138894 ,0.0451952,-0.1175568,0.0366663 > From this how can I calculate hyperpolarizability? It is in which unit? Please help.Thanks in advance. Partha. From owner-chemistry@ccl.net Sat Feb 27 10:14:00 2010 From: "Prasenjit SEAL prasenjit.seal{}crm2.uhp-nancy.fr" To: CCL Subject: CCL: hyperpolarizability calculation Message-Id: <-41335-100227062231-5370-8/aziBNl+XbJm8WTCvuJ0Q ~~ server.ccl.net> X-Original-From: Prasenjit SEAL Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sat, 27 Feb 2010 12:22:17 +0100 MIME-Version: 1.0 Sent to CCL by: Prasenjit SEAL [prasenjit.seal|a|crm2.uhp-nancy.fr] partha kundu partha1kundu]=[yahoo.com wrote: > Sent to CCL by: "partha kundu" [partha1kundu!^!yahoo.com] > Dear All, > I am trying to calculate hyperpolarizability of a molecule. First I did the optimization. Then for calculating hyperpolarizability I wrote the route section: > # hf/6-31g(d) geom=connectivity polar=enonly > > The output I got has hyperpolarizability in two blocks: > Static Hyperpolarizability: > K= 1 block: > 1 > 1 -0.250619D-01 > K= 2 block: > 1 2 > 1 0.540535D-01 > 2 -0.519212D-02 0.910398D-01 > K= 3 block: > 1 2 3 > 1 -0.793647D-01 > 2 -0.665535D-01 -0.172483D-01 > 3 0.130175D+00 0.487528D-01 -0.635761D-01 > > AND > > HyperPolar=0. > 1003342,0.0207818,-0.0052333,-0.0634563,-0.0086353,-0.0246153,0.138894 > ,0.0451952,-0.1175568,0.0366663 > > >> From this how can I calculate hyperpolarizability? It is in which unit? >> > Please help.Thanks in advance. > Partha.> > > > Dear Partha, Tha units are atomic units (Hartree).... PS