From owner-chemistry@ccl.net Thu Dec 8 08:04:01 2016 From: "John W Keller jwkeller:-:alaska.edu" To: CCL Subject: CCL: software for energy minima search Message-Id: <-52551-161208012057-14441-Rr4o5aWi4ZjsqLT0dVNTgw!A!server.ccl.net> X-Original-From: "John W Keller" Date: Thu, 8 Dec 2016 01:20:55 -0500 Sent to CCL by: "John W Keller" [jwkeller::alaska.edu] To Michael Morgan, Although Hyperchem is now pretty aged, it has a very nice implementation of W. Clark Still's usage directed conformation search algorithm (JACS, 111, 4379(1989)). HyperChem has Windows, Mac and Linux versions and a 10-day trial download period. I show how to use this to study the conformations of 4,5-dimethyloxepane in a 5-min YouTube video (https://youtu.be/mBIIyEl3EP8 ). John Keller Dept of Chemistry & Biochemistry University of Alaska Fairbanks jwkeller [ at ] alaska.edu From owner-chemistry@ccl.net Thu Dec 8 13:40:01 2016 From: "Frank Jensen frj^^^chem.au.dk" To: CCL Subject: CCL: VB programs Message-Id: <-52552-161208133849-4354-R1yPV7NhTo/gBxfH7Q1ALg * server.ccl.net> X-Original-From: "Frank Jensen" Date: Thu, 8 Dec 2016 13:38:48 -0500 Sent to CCL by: "Frank Jensen" [frj/./chem.au.dk] I am looking for a computational efficient VB program, i.e. being able to handle non-orthogonal orbital wave functions with ~500 basis functions and ~100 occupied orbitals. I have tested the VB2000 and XMVB programs, and I am aware of programs such as Turtle and Crunch, but have no experience with them. MOLPRO and MOLCAS can transform CASSCF wave functions into a VB representation, but that is not suitable for my purpose. Computational efficient translates into parallel execution and/or efficient orbital optimization, and neither VB2000 nor XMVB meet those criteria. Any suggestions? Frank From owner-chemistry@ccl.net Thu Dec 8 16:25:01 2016 From: "Vitaly Rassolov rassolov{:}mailbox.sc.edu" To: CCL Subject: CCL: VB programs Message-Id: <-52553-161208155736-21081-NY5FtHO7UA0i3c8h6lZcuA]-[server.ccl.net> X-Original-From: Vitaly Rassolov Content-Type: text/plain; charset="US-ASCII"; format=flowed Date: Thu, 8 Dec 2016 15:57:24 -0500 MIME-Version: 1.0 Sent to CCL by: Vitaly Rassolov [rassolov!A!mailbox.sc.edu] I don't know if this is suitable for you, but Q-Chem handles APSG wavefunctions (related to GVB-PP) of this size. The code is in AO representations, and is quite efficient. I can provide more details if it is potentially useful for you. -------------------------------------- Vitaly Rassolov -------------------------------------- Department of Chemistry & Biochemistry University of South Carolina 631 Sumter St, Columbia, SC 29208 GSRC 408 ph (803)-777-7811 fax (803)-777-9521 On Thu, 8 Dec 2016, Frank Jensen frj^^^chem.au.dk wrote: > > Sent to CCL by: "Frank Jensen" [frj/./chem.au.dk] > I am looking for a computational efficient VB program, i.e. being able to handle non-orthogonal orbital wave functions with ~500 basis functions and ~100 occupied orbitals. > I have tested the VB2000 and XMVB programs, and I am aware of programs such as Turtle and Crunch, but have no experience with them. MOLPRO and MOLCAS can transform CASSCF wave functions into a VB representation, but that is not suitable for my purpose. > Computational efficient translates into parallel execution and/or efficient orbital optimization, and neither VB2000 nor XMVB meet those criteria. > Any suggestions? > > Frank> > From owner-chemistry@ccl.net Thu Dec 8 18:20:00 2016 From: "Salter-Duke, Brian James - brian.james.duke,+,gmail.com" To: CCL Subject: CCL: VB programs Message-Id: <-52554-161208162946-14111-GRN37/Jwo0g/DohHpkCG5g[#]server.ccl.net> X-Original-From: "Salter-Duke, Brian James -" Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Fri, 9 Dec 2016 08:29:34 +1100 MIME-Version: 1.0 Sent to CCL by: "Salter-Duke, Brian James -" [brian.james.duke : gmail.com] As one of the authors of VB2000, I would like a few more details. What do you mean by ~100 occupied orbitals? Do you mean ~100 occupied HF orbitals in the equivalent HF calculation or ~100 VB orbitals with a core of more HF orbitals? How many VB structures do you need? I gather from your comment on MOLPRO and MOLCAS that you want less than the number in spin coupled (=full GVB). VB2000 has progressed some what since the version you probably have. What version was that? Did you use the stand-alone version or the GAMESS(US) version? GAMESS(US) has had version 2.7 since 2104. I am trying to get Mike Schmidt to put 2.8 into an R2 of the 2016 release. I have used Turtle, but do not know what the limits are. I will find out. I have not used Crunch. What you asking for might be "a big ask". Cheers, Brian Duke On Thu, Dec 08, 2016 at 01:38:48PM -0500, Frank Jensen frj^^^chem.au.dk wrote: > > Sent to CCL by: "Frank Jensen" [frj/./chem.au.dk] > I am looking for a computational efficient VB program, i.e. being able to handle non-orthogonal orbital wave functions with ~500 basis functions and ~100 occupied orbitals. > I have tested the VB2000 and XMVB programs, and I am aware of programs such as Turtle and Crunch, but have no experience with them. MOLPRO and MOLCAS can transform CASSCF wave functions into a VB representation, but that is not suitable for my purpose. > Computational efficient translates into parallel execution and/or efficient orbital optimization, and neither VB2000 nor XMVB meet those criteria. > Any suggestions? > > Frank> -- Brian Salter-Duke (Brian Duke) Brian.Salter-Duke|,|monash.edu Adjunct Associate Professor Monash Institute of Pharmaceutical Sciences Monash University Parkville Campus, VIC 3052, Australia