Mikiya Fujii
mikiy****@gmail*****
2012年 9月 13日 (木) 14:56:28 JST
Dear ktns, I found a bug in the module to calculate the nuclear repulsion and derivatives with PDDG/PM3. (ticket #29535.) http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=29535#preview So, I fixed this bug at Rev. 1016. In this commit, I modified a test file for the BFGS module, "c2h6_pm3pddg_opt_bfgs.dat". Please check the the test and output files after you finish the internship. My best, Mikiya
