| 查看: 1013 | 回复: 6 | ||
| 【奖励】 本帖被评价3次，作者snoopyzhao增加金币 2.25 个 | ||
| 当前主题已经存档。 | ||
| 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 | ||
[资源]
【分享】AIMALL，进行 AIM 分析的又一好用软件
|
||
|
从 CCL 的邮件列表上了解到，AIMALL 这个软件可以从 g03 Formatted Checkpoint File (fchkfile) 中获取 .wfn 文件，然后进行 AIM 分析，功能上面似乎比 aimpac 有了一些改进，所以在这里推荐一下。 其主页在： http://aim.tkgristmill.com/ Overview of How AIMAll Works: * Launch AIMQB (aimqb.exe) and you will be asked to select an AIM wavefunction file (wfnfile) or a g03 Formatted Checkpoint File (fchkfile) using a standard Windows filedialog, with various additional option controls. * If an fchkfile was specified, then a wfnfile having the same base name will automatically be created from it. * After you select a wfnfile or fchkfile, AIMQB will automatically run AIMExt (aimext.exe) to find and characterize all of the critical points of the electron density in the molecule and generate a set of atomic input files (inpfiles) as well as a crtfile and mgpfile. * AIMQB will then automatically run AIMInt (aimint.exe) for each inpfile to produce a corresponding set of intfiles. * AIMQB will then automatically run AIMSum (aimsum.exe) to generate a sumfile. * The results of interest to most users are in the sumfile, which is written to be self-explanatory. * In the event that integration results for one or more atoms are not sufficiently accurate, you can rerun AIMQB for just those atoms, using the "Atoms to Calculate" field and different integration options (for example, using the "Promega (1st-Order)" basin integration method instead of the default "Proaim" method). When the rerun of AIMQB is finished the sumfile will automatically be updated to include the results for the newly calculated atoms. [ Last edited by xuefei06 on 2008-12-27 at 23:43 ] |
回复此楼» 猜你喜欢
重庆交大26年硕士生招生拟调剂通知已出！欢迎加入光子学微结构与器件课题组。
已经有0人回复
-
UJN物理学专业调剂
已经有12人回复
-
物理学I论文润色/翻译怎么收费?
已经有85人回复
-
北京纳米能源与系统研究所王中林院士/曹南颖研究员课题组招收2026硕士研究生1名
已经有0人回复
-
山西大同大学物理学硕士研究生招收调剂生
已经有0人回复
-
[调剂信息]211智能人工感知方向国家青年特聘专家课题组招收调剂研究生
已经有0人回复
-
［调剂信息］211智能人工感知方向国家青年特聘专家课题组招收调剂研究生
已经有0人回复
-
[调剂信息]211智能人工感知方向国家青年特聘专家课题组招收调剂研究生
已经有0人回复
-
一志愿物理所凝聚态物理352求调剂
已经有0人回复
-
0702一志愿吉大B区求调剂 本科期间发表一篇Sci
已经有0人回复
3楼2008-11-01 16:14:45
2楼2008-10-28 03:49:57
4楼2008-11-11 19:54:48
