原子分子物理中用高斯画态密度图的方法.doc

用GaussSum 1、用实验室现成的GaussSum做DOS图时，发现log文件过大分析不了，下载到最新版本的问题就解决了。2经常出现cclib has problems parsing ***.log问题，检查自己的log文件是否完整。3关于做PDOS（重点哈），做单点能计算时必须要有pop=full iop(3/33=1,3/36=-1),关键字，这在GaussSum帮助文件和例子里面写得很详细。至于做PDOS的时候，需要有group.txt文件，选择做atoms时，具体的两个要求是每个原子要列出以及所列原子不能重复，这里我还得补充一点group.txt格式，atomspart1（你所想要分析的某个分子部分）1-5,8-20,30（该部分原子序号）part26-7,21-29,31-33（注意了，直接保存就可以，下面不能有空行，我被这个给整惨了）在选择用orbitals时，大致一样，唯一不同就是不必列出所有的轨道。4就以上例子分析，我要的结果是part1和part2的PDOS,但GaussSum做出来的part1和part2的图的结果是part1和total（图上显示的是part2，经过数据对比很明显就是total）或者part2和total（同理），估计是我下载的软件bug，但可以从它产生的DOS Spectrum.txt文件（里面有你想要的part1，part2，total）提取数据在origin里面作图，结果就很好了。5在做COOP时，和做PDOS一个样。关于做其他图，遇到的问题就没什么了，只要你的log文件没错，基本就okay！ Worked Example Description A study of the electronic structure and vibrational spectrum of 1,4-divinyl-benzene (at the B3LYP/STO-3G level of theory) using Gaussian03W. Configuring GaussSum I opened the Settings dialog box, by clicking on File/Settings, and verified that the location of the Gnuplot executable was correct by clicking on the Test button. Geometry optimisation Input file:?[PhCCCC_gopt.gjf] Partial output file:?[PhCCCC_gopt_partial.out] Complete output file:?[PhCCCC_gopt.out] During the initial SCF calculation, I ran GaussSum (Monitor SCF; defaults; PhCCCC_gopt_partial.out) to see whether the calculation was converging. The result is shown below. The line is heading towards zero, which indicates that the SCF is converging. The progress of the geometry optimisation was also monitored during the calculation. The geometry optimisation proceeded smoothly to an energy minimum as shown by the graph below (Monitor GeoOpt; defaults; PhCCCC_gopt.out). Molecular orbital information Input file:?[PhCCCC_gopt.gjf] Output file:?[PhCCCC_gopt.out] GaussSum outputs:?[gausssum2.1/orbital_data.txt]?[gausssum2.1/DOS_spectrum.txt] I extracted the molecular orbital information from the output file of the geometry optimisation (Orbitals; defaults; PhCCCC_gopt.out). Molecular orbital informa