CCL: Implementation of Hartree-Fock response calculation



 Sent to CCL by: =?ISO-8859-1?Q?Ulf_Ekström?= [ulfek#,#few.vu.nl]
 On Thu, Mar 25, 2010 at 5:39 AM, YZ Lan lyzhao*o*zjnu.cn
 <owner-chemistry~!~ccl.net> wrote:
 >
 > Sent to CCL by: "YZ  Lan" [lyzhao,+,zjnu.cn]
 > Dear CCLers,
 >   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
 theoretical reference. Is there a reference (not source code such as Dalton and
 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