高斯错误修改讲稿.docVIP

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高斯错误修改讲稿.doc

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A list of error messages and possible solutions - Gaussian calculations can fail with various error messages. Some error messages from .out and .log files - and possible solutions - have been compiled here to facilitate problem solving.- These are divided into:- Syntax and similar errors- 语法类错误 Memory and similar errors- 内存类错误 Convergence problems - 不收敛错误 Errors in solvent calculations - 溶剂中的计算错误 Errors in log files- 错误文件 - ERROR MESSAGES IN OUTPUT FILES- Syntax and similar errors:End of file in ZSymb.- Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l101.exeSolution: The blank line after the coordinate section in the .inp file is missing. (输入文件空行丢失) Unrecognized layer X.-（不识别层X） Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l101.exeSolution: Error due to syntax error(s) in coordinate section (check carefully). If error is ^M, it is caused by DOS end-of-line characters (e.g. if coordinates were written under Windows). Remove ^M from line ends using e.g. emacs. To process .inp files from command line, use sed -i s/^M// File.inp (Important: command does not work if ^M is written as characters - generate ^M on command line using ctrl-V ctrl-M).- QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.- Solution: Check .inp carefully for syntax errors in keywords - RdChkP: Unable to locate IRWF=0 Number= 522.- Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l401.exe or- FileIO operation on non-existent file.- [...] Error termination in NtrErr:- NtrErr Called from FileIO.Solution: Operation on .chk file was specified (e.g. geom=check, opt=restart), but .chk was not found. Check that:- %chk= was specifed in .inp- .chk has the same name as .inp- .chk is in the same directory as .inp - run script transports .chk to temporary folder upon job start. Run scripts downloaded here should do this. - The combination of multiplicity N and M electrons is impossible.-（多重性） Error termination via Lnk1e in