From chemistry-request@server.ccl.net Fri Sep 17 06:06:20 1999 Received: from mailrelay2.lrz-muenchen.de (mailrelay2.lrz-muenchen.de [129.187.254.102]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA08705 for ; Fri, 17 Sep 1999 06:06:10 -0400 Received: from ruppert.phys.chemie.tu-muenchen.de by mailrelay2.lrz-muenchen.de for @dfvgate.lrz-muenchen.de:chemistry@ccl.net; Fri, 17 Sep 1999 11:59:29 +0200 Received: from physik.tu-muenchen.de by ruppert.phys.chemie.tu-muenchen.de via ESMTP (940816.SGI.8.6.9/930416.SGI) for id LAA17834; Fri, 17 Sep 1999 11:59:28 +0200 Sender: tmehnert@physik.tu-muenchen.de Message-Id: <37E210FD.DA97AFB2@physik.tu-muenchen.de> Date: Fri, 17 Sep 1999 11:59:27 +0200 From: Mehnert Thomas X-Mailer: Mozilla 4.04 [en] (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: chemistry@ccl.net Subject: Summary: Jaguar against Gaussian Content-Type: multipart/alternative; boundary="------------D286A8CC4BBD6498EC43CFE2" --------------D286A8CC4BBD6498EC43CFE2 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi alltogether, Some times ago I posted a question: "Does anybody have gained experience with the Jaguar and/or Titan program? Do they calculate molecular geometries and frequencies substantially faster than GAUSSIAN 94/98?" Here is the summary of the answers. Thanks to all who replied. -------------------------------------------------------------- I've been using Jaguar for DFT calculations on transition metal complexes for about a year now and have been very happy with it. In my hands I've found much faster than G94 for both geometry optimization and frequency calculations. I have to note that for the systems I've been working with the frequency calculations are done numerically instead of analytically but for my purposes they're fine. Schrodinger's tech support are also quite helpfull and fast. -------------------------------------------------------------- I've used jaguar a fair bit, as well as gaussian 98, and have found jaguar to be significantly faster for the same systems at the same level of theory. This is on PC's runnning linux, i don't have experience with windows, which from you're query about titan, i suppose you are using. -------------------------------------------------------------- Several years ago I ran a few B3LYP comparisons (single point, no optimizations) between Jaguar and G94 on small molecules. Jaguar was much faster. My guess is that this speed difference would be maintained on larger molecules, but I did not do the test. -------------------------------------------------------------- I've found Jaguar to be 7 - 10 times faster than G98 for geometry optimisations and frequency calculations of organometallic compounds. Jobs were run on Linux/Intel or Dec Alphas. -------------------------------------------------------------- Bye Th. Mehnert --------------D286A8CC4BBD6498EC43CFE2 Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit Hi alltogether,

Some times ago I posted a question:

"Does anybody have gained experience with the Jaguar and/or Titan
program?
Do they calculate molecular geometries and frequencies substantially
faster than GAUSSIAN 94/98?"
 

Here is the summary of the answers. Thanks to all who replied.

--------------------------------------------------------------
I've been using Jaguar for DFT calculations on transition metal complexes for about a year now and have
been very happy with it. In my hands I've found much faster than G94 for both geometry optimization and
frequency calculations. I have to note that for the systems I've been working with the frequency calculations
are done numerically instead of analytically but for my purposes they're fine. Schrodinger's tech support
are also quite helpfull and fast.
--------------------------------------------------------------
I've used jaguar a fair bit, as well as gaussian 98, and have found
jaguar to be significantly faster for the same systems at the same level
of theory.  This is on PC's runnning linux, i don't have experience with
windows, which from you're query about titan, i suppose you are using.
--------------------------------------------------------------
Several years ago I ran a few B3LYP comparisons (single point, no optimizations) between Jaguar and G94
on small molecules. Jaguar was much faster. My guess is that this speed difference would be maintained on
larger molecules, but I did not do the test.
--------------------------------------------------------------
I've found Jaguar to be 7 - 10 times faster than G98 for geometry
optimisations and frequency calculations of organometallic compounds.  Jobs
were run on Linux/Intel or Dec Alphas.
--------------------------------------------------------------
 

Bye

Th. Mehnert
 
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