From owner-chemistry@ccl.net Sat Apr 22 02:27:01 2006 From: "Jorge S. Gancheff jorge%%fq.edu.uy" To: CCL Subject: CCL: HyperChem on a core duo processor Message-Id: <-31575-060421122720-14646-/o8P1ibP953CLaG6M4rXRw^_^server.ccl.net> X-Original-From: "Jorge S. Gancheff" Date: Fri, 21 Apr 2006 12:27:18 -0400 Sent to CCL by: "Jorge S. Gancheff" [jorge**fq.edu.uy] Dear CCl users: I would like to ask if someone has experiencie about the perfomance of software like HyperChem, when a core duo processor architecture is used. Thanks in advance! Yours, Jorge From owner-chemistry@ccl.net Sat Apr 22 11:35:00 2006 From: "Peter Pinski peter.pinski-forum-$-web.de" To: CCL Subject: CCL:G: Literature about Plane Wave/DFT calculations Message-Id: <-31576-060421195221-1340-kyNl3LZGg8jkCkKIbTDTHw^-^server.ccl.net> X-Original-From: Peter Pinski Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Sat, 22 Apr 2006 00:25:33 +0200 MIME-Version: 1.0 Sent to CCL by: Peter Pinski [peter.pinski-forum||web.de] Hi, I have already some experience with DFT calculations using Gaussian basis-sets, but I would like to learn something about Plane-Wave DFT. Are there any recommendations for recent literature which provide enough knowledge for using this method and common techniques based on it properly? It would also be nice if there was anything about eg. the Car-Parinello scheme. Thanks in advance. Peter Pinski From owner-chemistry@ccl.net Sat Apr 22 12:54:00 2006 From: "Keith Refson kr++isise.rl.ac.uk" To: CCL Subject: CCL:G: Literature about Plane Wave/DFT calculations Message-Id: <-31577-060422124326-24408-OrvLLQS/lI8RGDw/I2r21w*server.ccl.net> X-Original-From: Keith Refson Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Sat, 22 Apr 2006 17:43:15 +0100 MIME-Version: 1.0 Sent to CCL by: Keith Refson [kr-*-isise.rl.ac.uk] Peter Pinski peter.pinski-forum-$-web.de wrote: > Sent to CCL by: Peter Pinski [peter.pinski-forum||web.de] > > Hi, > > I have already some experience with DFT calculations using Gaussian > basis-sets, but I would like to learn something about Plane-Wave DFT. > > Are there any recommendations for recent literature which provide enough > knowledge for using this method and common techniques based on it > properly? It would also be nice if there was anything about eg. the > Car-Parinello scheme. There's a very good book by Richard Martin which explains just about everything about plane-wave basis sets and methods. You can see the details at http://electronicstructure.org/ Keith Refson From owner-chemistry@ccl.net Sat Apr 22 15:24:00 2006 From: "Satyan Sharma satyan#sun3.oulu.fi" To: CCL Subject: CCL:G: Using Gen Keword Message-Id: <-31578-060422152141-1833-daBrbj8vfZvjRJCYJujJnA(a)server.ccl.net> X-Original-From: Satyan Sharma Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Sat, 22 Apr 2006 22:21:37 +0300 MIME-Version: 1.0 Sent to CCL by: Satyan Sharma [satyan%%sun3.oulu.fi] Dear CClers, I am doing an ONIOM calculation. My Input file looks something like this.. #N ONIOM(B3LYP/Gen:AMBER(HardFirst))=EmbedCharge OPT=MODREDUNDANT #GEOM=CONNECTIVITY NOSYMM Test System coordinates 0 1 1 1 1 1 0 1 C-CT--0.3662 -1 7.250263 -6.889531 0.016835 L H-HC-0.1123 0 6.673226 -7.795933 -0.155825 L N-N--0.347900 -1 5.369256 -5.407673 -0.506317 L C-CT--0.263700 -1 4.339977 -4.386527 -0.247768 L C-CT--0.000700 0 4.072358 -3.501266 -1.480538 L H-HC-0.0285 10 etc.... Connectivity data 38 202 2.7500 F 201 202 2.0000 F HrmStr1 C OS 450.0 1.323 HrmStr1 OS P 525.0 1.610 HrmBnd1 C OS P 100.0 120.50 HrmBnd1 CA C OS 70.0 120.00 C N H O 0 3-21g* **** P 0 6-31G* **** Terminated by a blank line. After runing sometime i get this error message.. Energy= 105.622501276020 NIter= 0. Dipole moment= 16.358911 0.629507 16.983552 Cartesian Forces: Max 108.619027197 RMS 11.255325417 ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 2 on chk file. ONIOM: generating point 2 -- high level on model system. ChrgS2: IScale= 0 0 5 5 5 5 General basis read from cards: (5D, 7F) End of file reading basis center. Error termination via Lnk1e in /v/solaris9/appl/chem/gaussian/G03RevC.02/g03/l301.exe at Sat Apr 22 21:32:32 2006. Job cpu time: 0 days 1 hours 5 minutes 47.2 seconds. File lengths (MBytes): RWF= 170 Int= 0 D2E= 0 Chk= 34 Scr= 1 Segmentation Fault real 16:41.19 user 1:05:02.75 sys 45.07 Any ideas or suggestions are welcome. Cheers, Satyan From owner-chemistry@ccl.net Sat Apr 22 23:00:00 2006 From: "Silviu Zilberman silviu a Princeton.EDU" To: CCL Subject: CCL:G: Literature about Plane Wave/DFT calculations Message-Id: <-31579-060422143006-23985-AhQ092k8fVcoKMEhYbtBzA*server.ccl.net> X-Original-From: Silviu Zilberman Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sat, 22 Apr 2006 13:51:02 -0400 MIME-Version: 1.0 Sent to CCL by: Silviu Zilberman [silviu*o*Princeton.EDU] Hi, Check out this excellent review by Marx and Hutter: www.fz-*juelich*.de/nic-series/Volume1/*marx*.pdf It focuses on the CPMD package but similar methods are implemented in other packages such as Quantum-ESPRESSO (www.pwscf.org). Hope it helps. Silviu. Keith Refson kr++isise.rl.ac.uk wrote: >Sent to CCL by: Keith Refson [kr-*-isise.rl.ac.uk] >Peter Pinski peter.pinski-forum-$-web.de wrote: > > >>Sent to CCL by: Peter Pinski [peter.pinski-forum||web.de] >> >>Hi, >> >>I have already some experience with DFT calculations using Gaussian >>basis-sets, but I would like to learn something about Plane-Wave DFT. >> >>Are there any recommendations for recent literature which provide enough >>knowledge for using this method and common techniques based on it >>properly? It would also be nice if there was anything about eg. the >>Car-Parinello scheme. >> >> > >There's a very good book by Richard Martin which explains just about >everything about plane-wave basis sets and methods. You can see the >details at > >http://electronicstructure.org/ > >Keith Refson> > > > >