From owner-chemistry@ccl.net Sun Jul 2 02:40:00 2006 From: "david d david_rr_99__yahoo.com" To: CCL Subject: CCL: which program was used to generate the images? Message-Id: <-32060-060702014534-9551-q9T5DuWlKz+n4+JMrthcYg^^server.ccl.net> X-Original-From: david d Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=koi8-r Date: Sun, 2 Jul 2006 09:45:04 +0400 (MSD) MIME-Version: 1.0 Sent to CCL by: david d [david_rr_99],[yahoo.com] Hello, list. Does anyone on this list recognize the program that was used to generate the images in this work? http://home.student.uu.se/peha7971/xjobb/report-Peter Hanspers.pdf I tried to search the net for the authors e-mail, but with no success. Thank you Вы уже с Yahoo!? Испытайте обновленную и улучшенную Yahoo! Почту! http://ru.mail.yahoo.com From owner-chemistry@ccl.net Sun Jul 2 12:32:00 2006 From: "Tanja van Mourik tanja.vanmourik*o*st-andrews.ac.uk" To: CCL Subject: CCL: RI-CC programs Message-Id: <-32061-060702122534-2039-pElK/rACLh62eAuIIHjQ0Q[a]server.ccl.net> X-Original-From: Tanja van Mourik Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Sun, 2 Jul 2006 16:48:48 +0100 MIME-Version: 1.0 Sent to CCL by: Tanja van Mourik [tanja.vanmourik-*-st-andrews.ac.uk] Dear Dmitry, > I would like to know if there is any computational software that > will allow me to compute energy/gradient using coupled-cluster theory > within RI or R12 approximations (and also DF-LCCSD, FCCD methods...). > I heard, whether such computations are possible in program RICC. Does > anyone know something about this program and how it may be obtained? You can also have a look at molpro (www.molpro.net). Best wishes, Tanja -- ================================================================= Tanja van Mourik Royal Society University Research Fellow School of Chemistry, University of St. Andrews North Haugh, St. Andrews Fife KY16 9ST, Scotland (UK) email: tanja.vanmourik,st-andrews.ac.uk web: http://chemistry.st-and.ac.uk/staffmember.php?id=tvm ================================================================= ------------------------------------------------------------------ University of St Andrews Webmail: https://webmail.st-andrews.ac.uk From owner-chemistry@ccl.net Sun Jul 2 16:28:00 2006 From: "K.Radacki K.Radacki_+_mail.uni-wuerzburg.de" To: CCL Subject: CCL:G: Gaussian's basis count Message-Id: <-32062-060702110153-27897-UZ1Z/jtBPM1r/gwErsUHWQ]^[server.ccl.net> X-Original-From: "K.Radacki" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sun, 02 Jul 2006 16:18:07 +0200 MIME-Version: 1.0 Sent to CCL by: "K.Radacki" [K.Radacki .. mail.uni-wuerzburg.de] Dear CCLer, I just wonder if somebody could explain me why g03 gives different basis function count when I define them via B3LYP/GEN and at the end of file: C 0 0 6-31G(d,p) **** B 0 0 6-31G(d,p) **** Si 0 0 6-31G(d,p) **** H 0 0 6-31G(d,p) **** or via B3LYP/6-31G(D,P). In first case I've got for C9H27BSi4 as expected 347 (14*10+18*4+5*27) in 2nd one 361. # grep "Stoichiometry" BS*.log* # BSiA3.log: Stoichiometry C9H27BSi4 # BSiA3.log_1: Stoichiometry C9H27BSi4 # grep "basis functions," BS*.log* # BSiA3.log: 347 basis functions, 677 primitive gaussians, 361 cartesian basis functions # BSiA3.log_1: 361 basis functions, 677 primitive gaussians, 361 cartesian basis functions thanks in advance kris From owner-chemistry@ccl.net Sun Jul 2 18:57:01 2006 From: "Tapas Kar tapaskar.(-).cc.usu.edu" To: CCL Subject: CCL:G: Gaussian's basis count Message-Id: <-32063-060702185501-13833-qfUGCOLI1iHSLV2QOPitVw(-)server.ccl.net> X-Original-From: "Tapas Kar" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Sun, 2 Jul 2006 16:54:34 -0600 MIME-Version: 1.0 Sent to CCL by: "Tapas Kar" [tapaskar+*+cc.usu.edu] Hello: The difference is due to 5 and 6 d functions. In 'gen' G03 uses 5d. You can control the number of d function by using 5d or 6d in route card. Thanks Tapas -----Original Message----- > From: owner-chemistry^ccl.net [mailto:owner-chemistry^ccl.net] Sent: Sunday, July 02, 2006 3:17 PM To: Kar, Tapas Subject: CCL:G: Gaussian's basis count Sent to CCL by: "K.Radacki" [K.Radacki .. mail.uni-wuerzburg.de] Dear CCLer, I just wonder if somebody could explain me why g03 gives different basis function count when I define them via B3LYP/GEN and at the end of file: C 0 0 6-31G(d,p) **** B 0 0 6-31G(d,p) **** Si 0 0 6-31G(d,p) **** H 0 0 6-31G(d,p) **** or via B3LYP/6-31G(D,P). In first case I've got for C9H27BSi4 as expected 347 (14*10+18*4+5*27) in 2nd one 361. # grep "Stoichiometry" BS*.log* # BSiA3.log: Stoichiometry C9H27BSi4 # BSiA3.log_1: Stoichiometry C9H27BSi4 # grep "basis functions," BS*.log* # BSiA3.log: 347 basis functions, 677 primitive gaussians, 361 cartesian basis functions # BSiA3.log_1: 361 basis functions, 677 primitive gaussians, 361 cartesian basis functions thanks in advance krishttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Sun Jul 2 22:52:00 2006 From: "Venkataramanan Sathiyamoorthy Natarajan nsvenkataramanan/./gmail.com" To: CCL Subject: CCL: Gaussain reg Message-Id: <-32064-060702222227-26570-TLelH+xv4CTQ1FzsQAYAGQ-.-server.ccl.net> X-Original-From: "Venkataramanan Sathiyamoorthy Natarajan" Date: Sun, 2 Jul 2006 22:22:24 -0400 Sent to CCL by: "Venkataramanan Sathiyamoorthy Natarajan" [nsvenkataramanan::gmail.com] Dear ccl users, Can some one suggest me which series of operation would be good to perform in gaussain calculations predicting single point energy followed by geomentrical optimization (OR) geomentrical optimization followed by singple point energy calculations? and What is the order to perform an IRC calculation?