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hakuna

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[交流] 【分享】结果分析处理的小软件已有2人参与

http://sourceforge.net/projects/ ... 2.1.tar.gz/download

QMForge project can be used to analyze the results of quantum chemistry (DFT) calculations.

QMForge project can be used to analyze the results of quantum chemistry (DFT) calculations. Gaussian 98/03, ADF, GAMESS (US), GAMESS (UK), PC-GAMESS, Jaguar, and ORCA files are supported (see below). The following analyses are available:

· Mulliken Population Analysis (MPA)
· C-squared Population Analysis (SCPA)
· Overlap Population Analysis (OPA)
· Mayer's Bond Orders
· Charge Decomposition Analysis (CDA)
· Fragment Analysis

MPA, CSPA, and OPA require a user-defined set of fragments, and prints the percent contributions those fragments make towards each molecular orbital in the molecule. Mayer's bond orders calculates the bond orders between each pair of atoms in the molecule. CDA and Fragment Analysis require three or more calculations (one for the entire molecule, and two fragment calculations), and provide information about the bonding interactions between fragments.

QMForge is the direct descendent of PyMOlyze, which was inspired by the console-based, (originally) Windows-only program AOMix that has features including (and in addition to) those listed above. I initially wrote PyMOlyze because I wanted a user-friendly (ie. graphical) Linux program to do MPA for each molecular orbital of Gaussian calculations. I extended it to handle files from geometry optimizations because I found myself wishing I could translate and rotate the optimized structure and save that as an XYZ file. Now, it has been renamed QMForge, and I use it for almost everything except making molecular orbital pictures and diagrams.

There are still some analyses that QMForge doesn't do, so if it doesn't address your needs, check out AOMix (or shoot me an email and we'll talk).

QMForge has been created using the Python scripting language, the Qt4 toolkit and its python extensions PyQt4, Numeric, and the cclib compuational package parsing library. It has been tested on Windows XP, Windows 2000, and Mac OS X; it should work just as well on any GNU/Linux distribution, although I have not tested it yet.

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1楼 2010-06-13 19:12:07

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李东奇

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引用回帖:

1楼: Originally posted by hakuna at 2010-06-13 19:12:07:
http://sourceforge.net/projects/ ... 2.1.tar.gz/download

QMForge project can be used to analyze the results of quantum chemistry (DFT) calculation ...

请问，我如果想看分子中的某个片段对整个分子某个轨道（如HOMO轨道）的贡献，那么我是该用MPA还是CSPA呢？谢谢！