From owner-chemistry -8 at 8- ccl.net Thu Mar 25 10:53:01 2010 From: "=?ISO-8859-1?Q?Ulf_Ekstr=F6m?= ulfek .. few.vu.nl" To: CCL Subject: CCL: Implementation of Hartree-Fock response calculation Message-Id: <-41529-100325102435-32102-VhHFY1DZjbVXN/y0zzwM2A_-_server.ccl.net> X-Original-From: =?ISO-8859-1?Q?Ulf_Ekstr=F6m?= Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1 Date: Thu, 25 Mar 2010 15:18:22 +0100 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?Ulf_Ekstr=F6m?= [ulfek#,#few.vu.nl] On Thu, Mar 25, 2010 at 5:39 AM, YZ Lan lyzhao*o*zjnu.cn wrote: > > Sent to CCL by: "YZ =A0Lan" [lyzhao,+,zjnu.cn] > Dear CCLers, > =A0 I want to make a program for calculating the (hyper)polarizabilities = based on Hartree-Fock response theory. J.Chem.Phys. v82, p3235 is a good th= eoretical reference. Is there a reference (not source code such as Dalton a= nd NWChem) for implementation of Hartree-Fock response calculation? Can you say something about the size of your system? Do you want to work in an orthogonal one particle basis? Is quadratic response enough or do you need arbitrary order? I ask because the more modern approaches for large systems are also more complicated to implement. If you just want to experiment on small systems you can write something in an afternoon if you have access to the one and two electron integrals. Regards, Ulf Ekstrom