Feature Requests item #3187031, was opened at 2011-02-19 11:41 Message generated for change (Tracker Item Submitted) made by sethcall You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428743&aid=3187031&group_id=40728
Please note that this message will contain a full copy of the comment thread, including the initial issue submission, for this request, not just the latest update. Category: Documentation Group: None Status: Open Resolution: None Priority: 5 Private: No Submitted By: Seth Call (sethcall) Assigned to: Nobody/Anonymous (nobody) Summary: Documentation on quantum chemistry file formats Initial Comment: Openbabel is advertised as an open source application that supports quantum chemistry packages like Gamess, Gaussian, and NWChem. Can you please provide better documentation for these types of quantum packages? I'm developing an open source application at https://sourceforge.net/projects/atomicglobalmin/ . This program has built in functions for reading and writing Gaussian files, and I would like to use openbabel to support additional packages. It has been very challenging to learn how to use open babel with these packages. Here are some specific questions: 1. How to read the SCF energy (without the rotational or vibrational energy). 2. How to create an input file with a method and basis set Is the first item supported with openbabel? The second one is described at http://openbabel.org/wiki/Keywords. When I first read this, I thought it would help me set these keywords and write an input file in for a user specified quantum chemistry program. After looking through the example, I'm not sure this is the case. Does openbabel do this? If it doesn't that's fine, but I would like to know. If it does, I would like to know how to do it? Thanks for writing an opensource application that provides such great cross-platform support! ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428743&aid=3187031&group_id=40728 ------------------------------------------------------------------------------ The ultimate all-in-one performance toolkit: Intel(R) Parallel Studio XE: Pinpoint memory and threading errors before they happen. Find and fix more than 250 security defects in the development cycle. Locate bottlenecks in serial and parallel code that limit performance. http://p.sf.net/sfu/intel-dev2devfeb _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
