# CCL: Implementation of Hartree-Fock response calculation

*From*: Ulf Ekström <ulfek-$-few.vu.nl>
*Subject*: CCL: Implementation of Hartree-Fock response
calculation
*Date*: Thu, 25 Mar 2010 15:18:22 +0100

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