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flyskysky银虫 (正式写手)
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【求助】gauss for windows算不下去了！求助gussian for linux
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谢谢大家建议，我准备学习linux了，可是linux好找，gussian for linux 却很难找 哪位大侠能提供一个gussian for linux下载地址啊，不胜感谢！！！！！ =========================================== 用windows版的gussian 03，计算一个优化结构，可是输入后，前面还正常 可是几分钟后计算到 S**2> of initial guess= 0.7500 就停住了， using the quadractically convergent SCF program cup 一直在50%，但是几天几夜都没有结果出来！ 不知道哪里出问题了，急死了 请帮我看一下！ --------------------------------------------------------------------------------------------------- gjf文件： %mem=512Mb # opt b3lyp scf=(qc,maxcyc=300) geom=connectivity gen pseudo=read Title Card Required 0 2 C 0.12880000 0.09480000 0.12070000 C 0.14480000 -0.00270000 1.57600000 C 1.53550000 -0.08920000 2.00420000 C 2.38050000 -0.05030000 0.81110000 C 1.50710000 0.06210000 -0.35320000 C -0.12700000 -3.30090000 1.27500000 C 1.27290000 -3.47200000 1.69030000 C 2.11330000 -3.45970000 0.47620000 C 1.22930000 -3.25000000 -0.65970000 C -0.14080000 -3.15630000 -0.16780000 Fe 1.06660000 -1.67690000 0.72060000 C 1.71660000 -3.49140000 3.08290000 C 3.20970000 -3.63020000 3.32590000 C 3.89820000 -2.30950000 3.02420000 C 5.41010000 -2.37600000 3.18370000 N 6.08830000 -3.52880000 2.68330000 C 7.47910000 -3.86220000 3.10980000 C 8.14840000 -4.63960000 1.97550000 C 9.61330000 -4.99880000 2.27790000 N 9.73370000 -5.66380000 3.64790000 C 8.93880000 -5.09120000 4.82140000 C 7.51240000 -4.70670000 4.38620000 O 10.68400000 -6.43920000 3.87160000 H 8.02340000 -2.89740000 3.27900000 C 10.50250000 -3.75140000 2.21400000 C 10.08120000 -5.97440000 1.18750000 C 9.67010000 -3.87990000 5.41260000 C 8.81710000 -6.15510000 5.92330000 O 6.06090000 -1.45600000 3.65010000 O 0.93730000 -3.38300000 4.01390000 H 3.61730000 -4.44270000 2.68470000 H 3.40640000 -3.94250000 4.37090000 H 3.50250000 -1.52230000 3.70210000 H 3.60460000 -1.96320000 1.99490000 H 8.11780000 -4.04870000 1.03700000 H 7.57800000 -5.56910000 1.76210000 H 6.91050000 -5.63060000 4.24790000 H 7.03050000 -4.15800000 5.22150000 H 10.23850000 -3.01080000 2.98820000 H 11.56260000 -4.00610000 2.35140000 H 10.40850000 -3.25640000 1.23850000 H 9.94780000 -5.52740000 0.19290000 H 11.14520000 -6.22800000 1.29360000 H 9.51600000 -6.91600000 1.20570000 H 9.79530000 -3.06800000 4.67630000 H 9.11580000 -3.46850000 6.26660000 H 10.67160000 -4.15270000 5.77420000 H 9.79840000 -6.42940000 6.33610000 H 8.20650000 -5.77800000 6.75480000 H 8.34670000 -7.07790000 5.55810000 H 5.49220000 -4.33310000 2.62140000 H -1.02680000 -3.03310000 -0.78390000 H 1.52840000 -3.22070000 -1.70300000 H 3.17870000 -3.66060000 0.42380000 H -0.98810000 -3.32180000 1.93790000 H -0.75470000 0.21520000 -0.49920000 H 1.82800000 0.16700000 -1.38480000 H 3.46490000 -0.00590000 0.79560000 H 1.88240000 -0.09740000 3.03360000 H -0.72300000 0.03920000 2.22740000 1 2 1.5 5 1.5 11 1.0 56 1.0 2 3 1.5 11 1.0 60 1.0 3 4 1.5 11 1.0 59 1.0 4 5 1.5 11 1.0 58 1.0 5 11 1.0 57 1.0 6 7 1.5 10 1.5 55 1.0 11 1.0 7 8 1.5 11 1.0 12 2.0 8 9 1.5 54 1.0 11 1.0 9 10 1.5 11 1.0 53 1.0 10 11 1.0 52 1.0 11 12 13 1.0 30 2.0 13 14 1.0 31 1.0 32 1.0 14 15 1.0 33 1.0 34 1.0 15 16 1.5 29 2.0 16 17 1.0 51 1.0 17 18 1.0 22 1.0 24 1.0 18 19 1.0 35 1.0 36 1.0 19 20 1.0 25 1.0 26 1.0 20 21 1.0 23 1.0 21 22 1.0 27 1.0 28 1.0 22 37 1.0 38 1.0 23 24 25 39 1.0 40 1.0 41 1.0 26 42 1.0 43 1.0 44 1.0 27 45 1.0 46 1.0 47 1.0 28 48 1.0 49 1.0 50 1.0 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 C H N O 0 3-21g* **** Fe 0 LANL2DZ **** Fe 0 LANL2DZ ================================================== 可是算到 。。。。 Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. 后，就再也算不下去了，out文件始终只有70k 请一定帮帮忙，看一下啊！ [ Last edited by flyskysky on 2009-7-18 at 09:34 ] |
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6楼2009-07-14 15:15:39