拿之前最后一步的结构继续优化 没事甭用lanl2dz，糟糕透顶的选择。顶多也就是算巨大金属团簇能用，但...
Error in internal coordinate system. Error termination via Lnk1e in l103.exe复制代码 Berny optimization. Using GEDIIS/GDIIS optimizer. Linear angle in Tors. Error termination via Lnk1e in /home/program/g09/l103.exe at Thu Jun 25 22:29:51 2015.复制代码成因:内坐标有其内在的限制,遇到优化过程...
· L103,Error in internal coordinate system · L103,Linear angle in Bend; Linear angle in Tors · L103,FormBX had a problem · L103,NRF ne Abs NRFX · L103,New curvilinear step not converged. Error imposing constraints. · L114,ERROR IN INITNF. NUMBER OF VARIABLES ( 0) INCORRECT (...