简介：gausssum解析产量gaussian03,gamess斯基和提取有用的信息:几何优化的进度,紫外/红外/拉曼光谱、
GaussSum is a GUI application that can analyse the output of ADF, GAMESS, etc.
GaussSum is a GUI application that can analyse the output of ADF, GAMESS (US), GAMESS-UK, Gaussian, and PC GAMESS to extract and calculate useful information.

This includes the progress of the SCF cycles, geometry optimisation, UV-Vis/IR/Raman spectra, MO levels, MO contributions and more.

GaussSum can also extract molecular oribtal information or information on the UV-VIS transitions.

Here are some key features of "GaussSum":

· display all lines containing a certain phrase
· follow the progress of the SCF convergence
· follow the progress of a geometry optimisation
· extract molecular orbital information, including contributions of groups of atoms to the molecular orbitals
· plot the density of states spectrum (and the partial density of states, in the case of groups of atoms)
· plot the crystal orbital overlap population (COOP) spectrum, which gives information on the bonding/anti-bonding nature of an overlap between atoms/groups
· extract information on the UV-Vis transitions, including the change in the charge density of groups of atoms
· plot the UV-Vis spectrum and the circular dichroism spectrum
· extract information on IR and Raman vibrations
· plot the IR and Raman spectra, which may be scaled using general or individual scaling factors 本文转自俺要下载 www.ayxz.com