| 查看: 505 | 回复: 2 | ||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | ||
[求助]
gauss基本用法
|
||
| 各位大神，求教gauss基本用法 |
回复此楼» 猜你喜欢
如何从铁电相到顺电相。
已经有1人回复
-
各位大佬，求一份最新Wien2k版本作为学习用途
已经有0人回复
-
物理学I论文润色/翻译怎么收费?
已经有57人回复
-
南科大活性流体和软物质课题组诚招2027级博士、硕士研究生和博后
已经有42人回复
-
瑞典林雪平大学博士后招聘｜PEC Water Splitting 方向
已经有24人回复
-
PRB投稿，Acknowledgment sent to author状态十天了
已经有3人回复
-
PVA溶解
已经有2人回复
-
基金申请
已经有44人回复
-
CSC与新西兰维多利亚大学PhD奖学金项目
已经有0人回复
-
新西兰Robinson研究所 招聘CSC公派访问人员
已经有0人回复
-
帮我的英语口语老师找学生
已经有0人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 苏竞存_流形的拓扑学
已经有59人回复
- 求高斯软件在环境问题中的应用
已经有8人回复
- 关于应用fortran编写高斯消去法程序来求解方程组的问题
已经有5人回复
- 求助gaussview09的应用
已经有10人回复
- 毕设，数学相关专业，求指导！
已经有18人回复
- [ppt]高斯软件最基本的一些操作，从linux到gaussview 到高斯的一些计算
已经有419人回复
- 高斯03软件基础运用（gaussian03）
已经有7人回复
- 【讨论】软质电加热套的正确使用方法
已经有6人回复
- 【求助】请教有关应用高斯软件优化分子结构时的问题
已经有6人回复
- 【求助】氢化钾的正确使用
已经有18人回复
- 【原创】高斯中AIM小结
已经有32人回复
3楼2013-11-11 09:18:14
【答案】应助回帖
| 50 2 'formatted checkpoint file' - here you put in the name of the .fch file that you generated earlier (you don't need to put in the .fch extension). 3 'Cube file' - The name of the output file, make sure that here you DO add the .cub extension. 4 'Approx points per side' - accept the default. 5 'header' - accept the default. You will find that a .cub file has been created in the G98W directory. Now you can open Orbital Viewer, click on 'open' and browse to the .cub file generated. It will open in the Viewer and you can move it around to look at the molecular orbital from various angles. Other Useful Things 1.If an optimization has already been done use opt=calcfc to get fc for freq. job. 2.Gaussian 98 prints the atomic coordinates in input (Z-matrix) orientation by default only if the number of atoms is less or equal 20. To force G98 to print the coordinates in all cases, use the IOP(99/14=1). It should print the final z-matrix at the end of the output. 3.If you have a structure which has, (for instance), Oh symmetry but G98 can't get this Oh symmetry when doing geometry optimization then you can use a loose tolerance to determine the symmetry. Add IOP(2/17=N), the default for N is 7, you can try numbers smaller than 7 until the program says "Aha.., this is Oh symmetry". 4.For many transition metals e.g. Hg you will need to use a basis set modified with an electrostatic core potential (ECP) which, basically, removes the core electrons from the atom and replaces them with an empirical potential. G98 comes with the LANL2DZ basis and ECP built-in. If you want to use this basis set then set your input to look like the following: #P RHF/GEN Pseudo=read comments... charge multiplicity molecular specifications C N 0 6-31+G(d') **** Hg 0 LANL2DZ **** Hg 0 LANL2DZ The important parts are the Gen and Pseudo=read - this tells Gaussian to look at the end of the input file for the basis set (which can be different for each atom) and the ECP. In the example above we've used carbon and nitrogen, you would put the element symbol for whatever atoms are in your molecule the |
2楼2013-11-09 08:49:29
100