Re: CCL:Define O3LYP in Gaussian03
- From: Christoph van Wüllen
<Christoph.vanWullen$at$TU-Berlin.De>
- Subject: Re: CCL:Define O3LYP in Gaussian03
- Date: Fri, 14 May 2004 14:01:42 +0200
Dear all,
I've would like to define the methoad O3LYP in Gaussain 03.
O3LYP = 0.1161XHX + 0.9262XS + 0.8133OPTX + 0.19VWN5 + 0.81LYP
Please, help me the way to define it in Gaussian03.
Thanks,
I guess there is no way to define this (via the input) in G03.
Even the B3LYP version which uses 0.19VWN5 (which is used by
nearly all quantum chemical programs except Gaussian) requires a modification
of the source code.
+---------------------------------+----------------------------------+
| Prof. Christoph van W|llen | Tele-Phone (+49) (0)30 314 27870 |
| Technische Universitdt Sekr. C3 | Tele-Fax (+49) (0)30 314 23727 |
| Stra_e des 17. Juni 135 | eMail |
| D-10623 Berlin, Germany | Christoph.vanWullen$at$TU-Berlin.De |
+---------------------------------+----------------------------------+
--