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peptide2882木虫 (正式写手)
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[交流]
【求助】请教关于gamess过渡态寻找的输入输出文件的含义
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各位朋友,我用GAMESS寻找一个过渡态鞍点,输入结构是我猜想的最可能的结构,我的输入文件命令如下(我是参考说明书里的关键词写的,由于我的量化理论不够,恳请高手为我看看我这么写合适不合适): $CONTRL UNITS=ANGS COORD=CART RUNTYP=SADPOINT SCFTYP=RHF ICHARG= 0 MULT= 1 $END $STATPT HESS=CALC HSSEND=.T. $END $SYSTEM MWORDS=64 TIMLIM=2700 $END $BASIS GBASIS=STO NGAUSS=3 POLAR=POPLE $END $PCM SOLVNT=WATER $END $STATPT NSTEP=250 $END $DATA ts7 C1 C 6.0 -0.323624 0.110312 0.475993 C 6.0 -1.645295 0.721095 1.049262 ... 经过计算,步数达到了我限定的步数而自动停止,按照说明书,如果想继续计算,要选择结果中RMS GRADIENT最小的坐标作为下一步的启始坐标,我找到我的RMS GRADIENT最小的一项,如下所示: NSERCH=200 ENERGY= -1236.8191421 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0003288 -0.0002044 0.0000306 2 C 6.0 0.0001255 0.0004669 0.0004063 3 C 6.0 0.0000952 0.0000208 0.0000361 4 S 16.0 -0.0003564 0.0010435 0.0001083 ... MAXIMUM GRADIENT = 0.0010435 RMS GRADIENT = 0.0002611 HESSIAN UPDATED USING THE POWELL FORMULA LOCAL CURVATURE 1 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.001052 *** THIS MODE HAS AN INCORRECT CURVATURE *** THE COMPONENTS OF THIS MODE FOLLOWS: 0.045015 0.097918 -0.007710 0.023175 0.177425 0.001550 0.051742 0.043299 -0.011855 -0.074006 0.444397 0.009865 0.063546 -0.006880 -0.010291 0.107507 -0.016830 -0.013748 0.115112 -0.061913 -0.008521 0.077964 -0.096790 0.000425 0.034217 -0.086218 0.002628 0.026853 -0.042384 -0.001598 0.074158 0.056026 0.023751 -0.044467 -0.019049 0.001205 -0.036275 -0.145390 0.010653 -0.145392 -0.223804 0.006993 0.062218 -0.171637 0.014631 0.003902 0.091564 -0.014275 -0.101837 0.097896 0.000388 -0.077154 0.092756 0.006704 -0.213134 0.109563 0.003623 -0.031535 -0.015907 0.001957 0.101933 0.091099 -0.008617 0.085504 0.048818 -0.021706 0.015238 0.034949 -0.004011 0.136238 0.007877 -0.017049 0.149567 -0.069584 -0.010470 0.083844 -0.132276 0.005177 0.004958 -0.113400 0.009744 -0.007903 -0.034140 -0.000441 0.145518 -0.002359 0.011339 -0.136130 0.009920 -0.025742 -0.123643 -0.315135 0.016763 -0.194349 -0.212273 -0.000965 0.072990 0.123135 0.001465 -0.018001 0.135879 0.062259 -0.038635 0.047437 -0.059188 -0.149237 0.096038 0.020396 -0.067540 -0.052501 -0.005342 -0.038095 0.037069 -0.013730 0.016136 -0.024598 0.023742 ACTUAL ENERGY CHANGE WAS 0.0000399016 PREDICTED ENERGY CHANGE WAS 0.0000370481 RATIO= 1.077 OVERLAP OF CURRENT MODE 1 WITH PREVIOUS MODE IS 0.949329 WARNING!! MODE SWITCHING WAS FOLLOWING MODE 2, NOW FOLLOWING MODE 1 FOLLOWING MODE 1 WITH EIGENVALUE -0.00105 AND COMPONENTS 0.04502 0.09792 -0.00771 0.02317 0.17743 0.00155 0.05174 0.04330 -0.01185 -0.07401 0.44440 0.00987 0.06355 -0.00688 -0.01029 0.10751 -0.01683 -0.01375 0.11511 -0.06191 -0.00852 0.07796 -0.09679 0.00043 0.03422 -0.08622 0.00263 0.02685 -0.04238 -0.00160 0.07416 0.05603 0.02375 -0.04447 -0.01905 0.00120 -0.03627 -0.14539 0.01065 -0.14539 -0.22380 0.00699 0.06222 -0.17164 0.01463 0.00390 0.09156 -0.01427 -0.10184 0.09790 0.00039 -0.07715 0.09276 0.00670 -0.21313 0.10956 0.00362 -0.03154 -0.01591 0.00196 0.10193 0.09110 -0.00862 0.08550 0.04882 -0.02171 0.01524 0.03495 -0.00401 0.13624 0.00788 -0.01705 0.14957 -0.06958 -0.01047 0.08384 -0.13228 0.00518 0.00496 -0.11340 0.00974 -0.00790 -0.03414 -0.00044 0.14552 -0.00236 0.01134 -0.13613 0.00992 -0.02574 -0.12364 -0.31514 0.01676 -0.19435 -0.21227 -0.00096 0.07299 0.12314 0.00147 -0.01800 0.13588 0.06226 -0.03863 0.04744 -0.05919 -0.14924 0.09604 0.02040 -0.06754 -0.05250 -0.00534 -0.03810 0.03707 -0.01373 0.01614 -0.02460 0.02374 TRIM/QA LAMBDA FOR TS MODE = 0.02625890 TRIM/QA LAMBDA FOR NON-TS MODES = -0.02625890 TRIM/QA STEP HAS LENGTH = 0.100000 RADIUS OF STEP TAKEN= 0.10000 CURRENT TRUST RADIUS= 0.10000 这一结果能说明什么,LOCAL CURVATURE 1 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.001052 这句话是说我只算出一个虚频吗?下面这一堆数据有是什么意思: *** THIS MODE HAS AN INCORRECT CURVATURE *** THE COMPONENTS OF THIS MODE FOLLOWS: 0.045015 0.097918 -0.007710 0.023175 0.177425 0.001550 0.051742 0.043299 -0.011855 -0.074006 0.444397 0.009865 0.063546 -0.006880 -0.010291 ... 期待朋友们能给我分析分析,我要算到什么时候才说明鞍点找到了,谢谢! [ Last edited by peptide2882 on 2009-4-8 at 23:02 ] |
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