From chemistry-request@server.ccl.net Sat Dec 12 11:23:19 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA08178 for ; Sat, 12 Dec 1998 11:23:18 -0500 Received: from nic.upatras.gr (nic.upatras.gr [150.140.1.30]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id LAA15457 Sat, 12 Dec 1998 11:17:07 -0500 (EST) Received: (qmail 11989 invoked from network); 12 Dec 1998 16:16:53 -0000 Received: from pythagoras.physics.upatras.gr (150.140.159.71) by nic.upatras.gr with SMTP; 12 Dec 1998 16:16:53 -0000 Received: from [150.140.159.92] by pythagoras.physics.upatras.gr with SMTP (1.36.108.4/16.2) id AA01985; Sat, 12 Dec 1998 19:15:13 +0200 Message-Id: <36729814.F617C3E@physics.upatras.gr> Date: Sat, 12 Dec 1998 18:21:40 +0200 From: chris X-Mailer: Mozilla 4.04 [en] (Win95; I) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: two el. integrals Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CClers when using in gaussian94 the extralink l316 along with the NoRaff and Symm=NoInt we get in the log file the two electron integrals. Firstly, I am not sure about the notation of these integrals. Is the physicist notation or the chemist notation (according A.Szabo). Second, I asume that these integrals are over AO's. Is there a way to make g94 print the inegrals over MO 's ? (without having to employ post-scf methods) thanks in advance From chemistry-request@server.ccl.net Sat Dec 12 11:25:40 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA08223 for ; Sat, 12 Dec 1998 11:25:40 -0500 Received: from nic.upatras.gr (nic.upatras.gr [150.140.1.30]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id LAA15468 Sat, 12 Dec 1998 11:19:29 -0500 (EST) Received: (qmail 12042 invoked from network); 12 Dec 1998 16:19:14 -0000 Received: from pythagoras.physics.upatras.gr (150.140.159.71) by nic.upatras.gr with SMTP; 12 Dec 1998 16:19:14 -0000 Received: from [150.140.159.92] by pythagoras.physics.upatras.gr with SMTP (1.36.108.4/16.2) id AA01992; Sat, 12 Dec 1998 19:17:35 +0200 Message-Id: <367298A2.FC59B9E3@physics.upatras.gr> Date: Sat, 12 Dec 1998 18:24:02 +0200 From: chris X-Mailer: Mozilla 4.04 [en] (Win95; I) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: two el. integrals Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CClers when using in gaussian94 the extralink l316 along with the NoRaff and Symm=NoInt we get in the log file the two electron integrals. Firstly, I am not sure about the notation of these integrals. Is the physicist notation or the chemist notation (according A.Szabo). Second, I asume that these integrals are over AO's. Is there a way to make g94 print the inegrals over MO 's ? (without having to employ post-scf methods) thanks in advance From chemistry-request@server.ccl.net Sat Dec 12 12:32:17 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA08271 for ; Sat, 12 Dec 1998 12:32:17 -0500 Received: from mcmail.cis.McMaster.CA (mattacf@mcmail.CIS.McMaster.CA [130.113.20.6]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id MAA15741 Sat, 12 Dec 1998 12:26:05 -0500 (EST) Received: from localhost (mattacf@localhost) by mcmail.cis.McMaster.CA (8.8.8/8.8.8) with SMTP id MAA10809 for ; Sat, 12 Dec 1998 12:26:05 -0500 (EST) Date: Sat, 12 Dec 1998 12:26:05 -0500 (EST) From: "C.F. Matta" To: chemistry@www.ccl.net Subject: G94 under Linux Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi everybody, I am running Gaussian94 and Atoms-In-Molecules (AIM) jobs on a PC and they all seem to run too slow (both in real time and in CPU time)for the hardware specs. Where is the bottleneck, and what hardware part(s) can be changed to speed the calculations? I will summarize. Thank you in advance. Cherif Matta Graduate student, McMaster University Hamilton, Ontario, Canada, L8S 4M1 SPECIFICATIONS: =============== Operating system: Red Hat Linux 5.1 Processor: single Intel Pentium II MMX - 300MHz Mother board: AX6BC External bus clock: 66MHz Cache: 512K RAM: 320M ( 2x128M + 64M) 10-nanoseconds DIMMs Swap space: 237M (in two partitions, 117M and 120M) Hard drive: 6.4G IDE (Quantum)