CCL:G: G03 Temperature Parameter

 Sent to CCL by: "Alexander Bagaturyants" [sasha:-:photonics.ru]
 Finally, we have got a correct answer to the question after some misleading
 comments.
 There is an evident difference between quantum-mechanical values, which
 refer to a certain quantum-mechanical state, and thermodynamic values, which
 refer to a thermodynamic ensemble (or, for an isothermal process, to a
 certain temperature). These simple statements must be known to any student
 or novice researcher in quantum chemistry or molecular simulations.
 However, this is so trivial that hardly deserves a discussion, and you
 should not be an expert to understand that.
 Prof. Alexander A. Bagatur'yants
 Photochemistry Center
 Russian Academy of Sciences
 ul. Novatorov 7a
 Moscow 119421 Russia
 Phone:  +7(495)9362588 (office)
         +7(916)5317022 (mobile)
 Fax:    +7(495)9361255
 e-mail: sasha|-|photonics.ru
         bagaturyants|-|gmail.com
 > From: owner-chemistry+sasha==photonics.ru|-|ccl.net
 [mailto:owner-chemistry+sasha==photonics.ru|-|ccl.net] On
 Behalf Of Marcel
 Swart marcel.swart ~~ icrea.es
 Sent: Monday, February 22, 2010 1:08 AM
 To: Bagaturyants, Alexander A.
 Subject: CCL: G03 Temperature Parameter
 In any quantum-chemistry program, the temperature one can set on input has
 effect mainly
 on the thermodynamic analysis, i.e. how the vibrational frequencies can be
 transformed into
 enthalpy, entropy and free energy.
 The electronic energy, HOMO, LUMO, optimization, etc. are completely
 independent of the
 temperature. 
 Please read a good introductory textbook like Jensen's "Introduction to
 computational chemistry",
 or any one of the introductory textbooks (Szabo/Ostlund, McWeeny, Leach,
 Cramer, etc.).
 ===================================
 dr. Marcel Swart
 ICREA Research Professor at
 Institut de Química Computacional
 Universitat de Girona
 Parc Científic i Tecnològic
 Edifici Jaume Casademont (despatx A-27)
 Pic de Peguera 15
 17003 Girona
 Catalunya (Spain)
 tel
 +34-972-183240
 fax
 +34-972-183241
 e-mail
 marcel.swart*|*icrea.es
 marcel.swart*|*udg.edu
 web
 http://www.marcelswart.eu
 ===================================