CCL: Is there a reference DFT functional database?
- From: timothy lillestolen <tlillest{=}gmail.com>
- Subject: CCL: Is there a reference DFT functional database?
- Date: Thu, 5 Nov 2009 20:09:27 +0000
Sent to CCL by: timothy lillestolen [tlillest,,gmail.com]
Dear Ulf,
You could have a look at:
http://www.cse.scitech.ac.uk/ccg/dft/
specifically the pointwise reference data.
cheers,
TIm Lillestolen
University of Nottingham
On 5 Nov 2009, at 13:40, Ulf Ekström ulfek^few.vu.nl wrote:
Sent to CCL by: =?ISO-8859-1?Q?Ulf_Ekström? [ulfek++few.vu.nl]
Dear all, I am reimplementing some common DFT functionals and
I wonder if there exists a reference database with "correct results"
somewhere? In particular I am looking for values for the exchange
correlation energy density at individual points, for example LYP at
rho_a = 1, rho_b = 2, etc. I am not looking for energies for actual
molecules.
Regards,
Ulf Ekström, VU University Amsterdam
- This is automatically added to each message by the mailing script =-
To recover the email address of the author of the message, please
change> Conferences: http://server.ccl.net/chemistry/announcements/
conferences/>