From groucho!michael@easix.GUN.de Sat Sep 25 16:02:05 1993 Message-Id: From: michael@groucho.gun.de Subject: How to calculate the correlation energy To: chemistry@ccl.net Date: Sat, 25 Sep 1993 16:02:05 +0000 (GMT) Dear netters, I`m looking for a review text on doing calculations beyound the Hartee Fock limit. The methods i have some (limited) knowledge off are CI and MP. One method i'd like to learn about are the coupled cluster theories, refered as CC (IEPA CEPA). A pointer to a introductory text is appreciated. Are there programs out there wich implement these methods ? (I know of gamess, wich can do CI and second order MP). Many thanks, Michael --- Michael Diehl DL 3 EAB | michael@groucho.gun.de Jordanstr. 39 | michael@osmium.theochem.uni-duesseldorf.de 40477 Duesseldorf | diehl@convex.rz.uni-duesseldorf.de From johnson@rush.chem.cmu.edu Sat Sep 25 05:49:52 1993 Date: Sat, 25 Sep 1993 10:49:52 -0500 From: johnson@rush.chem.cmu.edu (Benny G. Johnson) Message-Id: <9309251549.AA06261@rush.chem.cmu.edu> To: chemistry@ccl.net Subject: Comparison of DFT with other methods Andy Allen writes: > I would like to know more about DFT it's current applications and the benfits that > it has and disadvantages over Hartree - Fock. Bearing in mind that I know very > little on any of the QM techniques. Are there any publications that summerise > or compare the available theories without getting too technical and tied up in > Jargon. If any one has applications of DFT in biological systems I would be very > intereseted to hear from you. Here are a few references which contain systematic comparisons of various properties of small molecules by DFT and conventional ab initio (HF, MP2, QCI) as well as experiment. Some of the references therein are also useful along these lines. I hope you find them helpful. B. G. Johnson, P. M. W. Gill and J. A. Pople, J. Chem. Phys. 98, 5612 (1993). A. D. Becke, J. Chem. Phys. 98, 5648 (1993). A. D. Becke, J. Chem. Phys. 97, 9173 (1992). A. D. Becke, J. Chem. Phys. 96, 2155 (1992). J. Andzelm and E. Wimmer, J. Chem. Phys. 96, 1280 (1992). Benny Johnson Department of Chemistry Carnegie Mellon University