From owner-chemistry@ccl.net Sun Dec 5 16:06:01 2010 From: "Thomas Manz thomasamanz,,gmail.com" To: CCL Subject: CCL:G: updated program to compute atomic charges Message-Id: <-43281-101205155256-12783-6KbbKG065RsW1lMxhy2UxQ{:}server.ccl.net> X-Original-From: Thomas Manz Content-Type: text/plain; charset=ISO-8859-1 Date: Sun, 5 Dec 2010 15:52:49 -0500 MIME-Version: 1.0 Sent to CCL by: Thomas Manz [thomasamanz^_^gmail.com] Dear all, A new version of the chargemol program to compute DDEC atomic charges and multipoles from Gaussian cube files or VASP output files has been released at ddec.sourceforge.net. Version 1.3.1 released on 12-04-2010 corrects an error that appeared in some of the reference densities for version 1.2.1 released on 09-10-2010, so it is absolutely critical that users download and use the latest version of the program. The program requires a recent version of MATLAB, and the projector augmented wave method for VASP users. The program is now able to read both VASP 4 and VASP 5 output files, as well as Gaussian 03 or 09 cube files. The program computes atomic charges (and atomic dipoles and quadrupoles) that simultaneously reproduce the chemical states of atoms and the electrostatic potential outside the electron distribution. This type of atomic charge is especially attractive for the development of forcefields in periodic and nonperiodic systems. The program now allows one to compute the root mean squared error (RMSE) between the electrostatic potential of an atom-centered point charge model (atomic dipoles can also be included) and the electrostatic potential from the full wavefunction. This allows one to assess the relative accuracy of different point charge models for the development of forcefields in periodic and nonperiodic systems. Sincerely, Tom Manz From owner-chemistry@ccl.net Sun Dec 5 22:54:00 2010 From: "Roy Jensen JensenRH*o*MacEwan.ca" To: CCL Subject: CCL:G: BSSE error in Gaussian 09 Message-Id: <-43282-101205223752-11289-Kr20jGp+aWmT3wIi3h8WRQ(a)server.ccl.net> X-Original-From: Roy Jensen Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Sun, 05 Dec 2010 20:38:00 -0700 MIME-Version: 1.0 Sent to CCL by: Roy Jensen [JensenRH:MacEwan.ca] Colleagues Gaussian 09 recommends a different input format for BSSE calculations. However, I cannot get it to work. The G03 format for HN3 --> HN + N2 is given below (and works) 0 1 0 1 0 1 H 0.0 0.0 0.0 2 N 1 R1 2 N 2 R2 1 A1 1 X 3 1. 2 90. 1 180. N 3 R3 4 A2 1 D1 0 1 The G09 format for HN3 --> HN + N2 is given below (and fails with the stated error) 0,1 0,1 0,1 H(fragment=1) N(fragment=1) 1 R1 N(fragment=2) 2 R2 1 A1 X(fragment=2) 3 1. 2 90. 1 180. N(fragment=2) 3 R3 4 A2 1 D1 ***ERROR*** Out-of-memory error in routine CPoise-RestMO (IEnd=************** MxCore= 33554432) Use %mem=419661032MW to provide the minimum amount of memory required to complete this step. Error termination via Lnk1e in /global/scratch/software/gaussian/g09/l122.exe at Sun Dec 5 10:00:39 2010. *** Any ideas what is going on? Dr. Roy Jensen (==========)-----------------------------------------¤ Chemistry, Grant MacEwan University Room 5-172J, 10700-104 Avenue Edmonton, AB T5J 4S2 780.633.3915