Functionals

[175116]

Hello,

recently I found out that some functionals like revPBE, oTPSS, PW6B95 are implemented within TM 6.3 (dscf/ridft) even though they are not listed in the documentation (http://www.turbomole-gmbh.com/manuals/version_6_3/Documentation_html/node64.html). Is there any complete list of density functionals one can use in TM 6.3?

Thank you

[uwe]

Hi,

if there was such a list publicly available, those functionals could then be considered as documented. If they were documented, they would have to be supported 

Since they are not supported in the official version, there is no such list. But if the (majority of the) Turbomole developers consider a 'new' functional as stable and reasonable, and if its implementation in Turbomole has been tested thoroughly, it will appear in the documentation. That happens from time to time.

The number of DFT functionals which are officially available in Turbomole is not as large as in other quantum chemistry packages, and there are reasons for that. See for example the posts here:
http://www.turbo-forum.com/index.php?topic=120.0

Please note that if some functionals are or seem to be available, but are not documented, there is no guarantee that they work as expected!

Regards,

Uwe