From owner-chemistry "-at-" ccl.net Mon Feb 5 13:45:00 2007 From: "Jim Harrison jim456harrison- -yahoo.com" To: CCL Subject: CCL:G: Gaussian - memory allocations Message-Id: <-33530-070205131826-19546-k9O1BPVCf1+lObylc3KCPg%server.ccl.net> X-Original-From: Jim Harrison Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-1365387081-1170699482=:94932" Date: Mon, 5 Feb 2007 10:18:02 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Jim Harrison [jim456harrison|,|yahoo.com] --0-1365387081-1170699482=:94932 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear all My question is on memory allocation for Gaussian B3LYP method. Can I determine before the calculation the right memory allocation of a particular molecule. Many articles on the web specify memory allocation can be determined from "NReg" in the output. I have try them for many molecules especially diatomics and it really works. However, the "Nreg" does not appear for many molecules of more than 4 atoms even when I increase the memory capacity. I have to perform calculations for more than 100 molecules. Can I determine approximately the amount of time such calculations will take. Thanking you all Jim --------------------------------- TV dinner still cooling? Check out "Tonight's Picks" on Yahoo! TV. --0-1365387081-1170699482=:94932 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear all
My question is on memory allocation for Gaussian B3LYP method. Can I determine before the calculation the right memory allocation of a particular molecule. Many articles on the web specify memory allocation can be determined from "NReg" in the output. I have try them for many molecules especially diatomics and it really works. However, the "Nreg" does not appear for many molecules of more than 4 atoms even when I increase the memory capacity.
I have to perform calculations for more than 100 molecules. Can I determine approximately the amount of time such calculations will take.

Thanking you all
Jim

TV dinner still cooling?
Check out "Tonight's Picks" on Yahoo! TV. --0-1365387081-1170699482=:94932--