From owner-chemistry@ccl.net Mon Oct 7 10:23:01 2013 From: "Robert W. Gora robert.gora]*[pwr.wroc.pl" To: CCL Subject: CCL: how to vary electric field in hyperpolarizability calculation in 909 Message-Id: <-49224-131007102138-3810-i8jMrYjTsk0+0klqhf6rpA/a\server.ccl.net> X-Original-From: "Robert W. Gora" Content-type: multipart/mixed; boundary="Boundary_(ID_zgVmxvPZWL3h1hae+2e9Bg)" Date: Mon, 07 Oct 2013 16:21:29 +0200 (CEST) MIME-version: 1.0 Sent to CCL by: "Robert W. Gora" [robert.gora..pwr.wroc.pl] This message is in MIME format. The first part should be readable text, while the remaining parts are likely unreadable without MIME-aware tools. --Boundary_(ID_zgVmxvPZWL3h1hae+2e9Bg) Content-type: TEXT/PLAIN; charset=ISO-8859-15; format=flowed Content-transfer-encoding: 8BIT Dear Kaushik, This is not so simple as it may seem :) Apart from the derivatives required for Raman intensities there is no standard approach to compute vibrational (hyper)polarizabilities. This contribution can be partitioned into the two terms: - nuclear relaxation, i.e., due to change of the equilibrium geometry in the presence of the external electric field, and - so called curvature term arising from the change in the curvature of the potential energy surface Have a look at Bishop and Kirtman papers introducing BKPT. I guess that finite-field approach would be in this case the so-called Nuclear Relaxation approach, introduced by Bishop, Hasan and Kirtman and developed by Josep Maria Luis. But this one requires geometry optimization under influence of electric field imposing Eckhart conditions. I guess that relatively straightforward to implement would be sum-over-states approach in so called double-harmonic approximation. Best, Robert On Sun, 6 Oct 2013, kaushik hatua kaushikchemhatua{=}gmail.com wrote: > > Sent to CCL by: "kaushik hatua" [kaushikchemhatua-x-gmail.com] > Dear all > I like to know how could one vary the > electric field in numerical > differentiation of electric and > vibrational hyperpolarizability in > GAMESS or in G09.> > > -- Robert W. Góra, Theoretical Chemistry Group, ICHFiT, WUT [http://zcht.info] [http://www.researchgate.net/profile/Robert_Gora] [http://www.researcherid.com/rid/B-3919-2010] --Boundary_(ID_zgVmxvPZWL3h1hae+2e9Bg)-- From owner-chemistry@ccl.net Mon Oct 7 15:10:01 2013 From: "Guenter Grethe ggrethe() att.net" To: CCL Subject: CCL: CINF scholarships-Abstract submission deadline extended to 10/21/13 Message-Id: <-49225-131007144821-2433-OLfRVEHICHvqUaqqvdvRCA(a)server.ccl.net> X-Original-From: "Guenter Grethe" Date: Mon, 7 Oct 2013 14:48:20 -0400 Sent to CCL by: "Guenter Grethe" [ggrethe||att.net] Note: Abstract submission extended to October 21, 2013 CINF Scholarship for Scientific Excellence Co-sponsored by InfoChem and Springer The international scholarship program of the Division of Chemical Information (CINF) of the American Chemical Society (ACS) co-sponsored by InfoChem (www.infochem.de) and Springer (www.springer.com) is designed to reward graduate and postdoctoral students in chemical information and related sciences for scientific excellence and to foster their involvement in CINF. 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