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【分享】AIMALL，进行 AIM 分析的又一好用软件
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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 ] |
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4楼2008-11-11 19:54:48
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