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【求助】高斯菜鸟求助激发态问题 已有2人参与
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本人是高斯菜鸟，在进行激发态运算时，总是不收敛，检查结构也没检查出问题，恳请哪位大侠能帮忙解决一下。输入文件和输出文件链接：http://d.namipan.com/d/b5bb15668 ... 441ab9dbc053ad70000 http://d.namipan.com/d/f6fe89d03 ... 48468dcfc06b43c0000 |
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18楼2010-10-29 16:43:05
wuy069
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2楼2010-10-29 13:59:53
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我的输入文件是： %chk=FAD40-H-TRIPLE %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB ----------------------------------- # ub3lyp/6-31g(d) geom=connectivity Charge = -2 Multiplicity = 3 Stoichiometry C27H33N9O15P2(2-,3) Framework group C1[X(C27H33N9O15P2)] Deg. of freedom 252 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 1.737697 -0.796539 0.719899 2 8 0 1.632252 0.449052 -0.194641 3 8 0 0.680652 -0.646682 1.816930 4 8 0 3.082578 -0.603156 1.450232 5 6 0 4.212665 -0.880900 0.647795 6 6 0 5.461511 -0.595477 1.440996 7 8 0 6.696393 -0.708139 0.619951 8 6 0 5.543193 0.892664 1.876075 9 8 0 5.748485 0.947453 3.280637 10 6 0 6.765565 1.510214 1.124555 11 8 0 7.341857 2.597328 1.846987 12 6 0 7.595887 0.357626 0.909045 13 7 0 8.519943 0.594648 -0.221786 14 6 0 8.298500 0.779295 -1.529651 15 7 0 9.382867 0.920296 -2.324039 16 6 0 10.420355 0.821084 -1.480071 17 6 0 11.800104 0.714664 -1.548043 18 7 0 12.499903 0.821399 -2.680338 19 7 0 12.536521 0.622579 -0.450031 20 6 0 11.955127 0.412942 0.702487 21 7 0 10.607818 0.411254 0.935153 22 6 0 9.885927 0.657402 -0.165929 23 7 0 -8.272748 -1.493028 -0.166379 24 6 0 -9.406806 -2.006413 0.324049 25 8 0 -9.638532 -3.179400 0.160250 26 7 0 -10.290017 -1.116203 0.884126 27 6 0 -10.206211 0.211501 0.995924 28 8 0 -11.114417 0.876564 1.418106 29 6 0 -8.942151 0.785945 0.358582 30 7 0 -8.696880 2.236117 0.261636 31 6 0 -7.448132 2.704433 -0.124927 32 6 0 -7.192250 4.066999 0.099720 33 6 0 -5.918677 4.521390 -0.169511 34 6 0 -5.605917 5.911285 0.288711 35 6 0 -5.022509 3.731405 -0.829898 36 6 0 -3.597363 4.233740 -1.197138 37 6 0 -5.300860 2.404939 -1.020686 38 6 0 -6.531694 1.890220 -0.738841 39 7 0 -6.853401 0.564526 -0.867883 40 6 0 -8.026370 -0.041625 -0.218123 41 6 0 -6.079912 -0.314361 -1.750310 42 6 0 -5.095176 -1.382424 -1.067248 43 8 0 -5.603784 -2.043206 0.123034 44 6 0 -3.616332 -0.959880 -0.817912 45 8 0 -3.102738 -0.155335 -1.877462 46 6 0 -2.780454 -2.246317 -0.560406 47 8 0 -3.230144 -3.043123 0.514584 48 6 0 -1.373564 -1.904204 -0.131774 49 8 0 -0.787117 -3.130783 0.233699 50 15 0 0.643057 -3.271656 -0.339980 51 8 0 1.225680 -4.612796 0.149826 52 8 0 0.468177 -3.298396 -1.889509 53 8 0 1.661510 -2.135315 -0.054923 54 1 0 4.024004 -1.906860 0.331665 55 1 0 4.137956 -0.226842 -0.220987 56 1 0 5.507757 -1.200447 2.346585 57 1 0 4.633714 1.440428 1.629615 58 1 0 6.612306 0.620009 3.493553 59 1 0 6.452252 1.888424 0.151472 60 1 0 7.440579 2.277260 2.733829 61 1 0 8.135975 0.145824 1.831755 62 1 0 7.324366 0.678650 -1.985002 63 1 0 11.903514 1.039735 -3.452876 64 1 0 13.448046 0.842821 -2.997243 65 1 0 12.636084 0.198824 1.513016 66 1 0 -7.486945 -2.070084 -0.389113 67 1 0 -11.174488 -1.461287 1.197858 68 1 0 -9.502426 2.809531 0.112640 69 1 0 -7.909947 4.588563 0.715754 70 1 0 -6.265735 6.300394 1.064184 71 1 0 -5.608620 6.541979 -0.600312 72 1 0 -4.586136 5.902771 0.673522 73 1 0 -3.203799 3.496763 -1.897299 74 1 0 -3.117726 4.382431 -0.229739 75 1 0 -3.595506 5.217332 -1.666952 76 1 0 -4.462085 1.819119 -1.366692 77 1 0 -6.725551 -0.940428 -2.366299 78 1 0 -5.568666 0.279446 -2.508001 79 1 0 -5.117346 -2.171799 -1.818511 80 1 0 -4.910295 -2.558859 0.512924 81 1 0 -3.592694 -0.311544 0.057948 82 1 0 -2.760371 -0.630545 -2.622944 83 1 0 -2.900405 -2.868470 -1.447344 84 1 0 -2.509801 -3.570705 0.833141 85 1 0 -0.864822 -1.385473 -0.944315 86 1 0 -1.396092 -1.244540 0.735749 输出文件最后几行是： SCF Done: E(UB+HF-LYP) = -3352.26812451 A.U. after 129 cycles Convg = 0.5987D-04 -V/T = 2.0071 S**2 = 2.0114 Annihilation of the first spin contaminant: S**2 before annihilation 2.0114, after 2.0001 Convergence failure -- run terminated. Error termination via Lnk1e in C:\G03W\l502.exe at Wed Nov 10 18:22:15 2010. 帮忙看看问题出在哪里，感激不尽！ |
3楼2010-10-29 14:46:02
ykwang
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4楼2010-10-29 14:54:00
