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[交流]
[求助] 基组输入问题
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两种原子需要输入两种基组，格式如下： AU 0 SP 4 1.00 7.4190000 0.2225460 0.0199240 4.0230000 -1.0860450 -0.2999970 1.6980000 1.1560390 0.7489190 0.6271000 0.5180610 0.5040230 SP 1 1.00 0.1515000 1.0000000 1.0000000 SP 1 1.00 0.0492500 1.0000000 1.0000000 SP 1 1.00 1.5020000 1.0000000 1.0000000 D 3 1.00 3.6300000 -0.0874020 1.9120000 0.4686340 0.8423000 0.6548050 D 1 1.00 0.3756000 1.0000000 D 1 1.00 0.1544000 1.0000000 **** AU 0 AU-ECP 4 60 g potential 1 1 4.3876300 -10.7235800 s-g potential 3 0 1.5563600 6.3561200 2 3.7159300 -364.4403900 2 4.0679200 428.1975300 p-g potential 3 0 1.1879800 4.4151800 2 3.0155100 -136.5755000 2 3.5958800 194.2053500 d-g potential 2 0 35.2500000 8.8819800 2 5.0230700 86.7661200 f-g potential 1 0 1.6888100 6.2160300 **** AG 0 SP 4 1.00 63.5600000 -0.0007310 -0.0042340 6.3900000 1.3927360 0.0612760 5.0220000 -2.8731020 -0.3387460 1.7890000 2.0173610 1.1908320 SP 2 1.00 2.4510000 -0.0725390 -0.0498300 0.1561000 1.0213580 1.0065160 SP 1 1.00 0.0522700 1.0000000 1.0000000 SP 1 1.00 0.6871000 1.0000000 1.0000000 D 3 1.00 14.6400000 0.0136280 2.6930000 0.3726950 1.2330000 0.6812940 D 1 1.00 0.5057000 1.0000000 D 1 1.00 0.1900000 1.0000000 **** AG 0 AG-ECP 3 28 f potential 1 1 9.0169600 -8.4466900 s-f potential 3 0 1.5174000 6.2063400 2 3.2308800 -56.8262400 2 4.8274700 92.4017300 p-f potential 3 0 1.2169900 3.7563700 2 3.1861500 -80.9533500 2 4.0534900 118.8680100 d-f potential 2 0 22.9402000 3.4089500 2 6.2662700 57.1051300 可是输出总是提示出错，请教各位问题在哪里？输出文件如下： General basis read from cards: (5D, 7F) Centers: 1 SP 4 1.00 Exponent= 7.4190000000D+00 Coefficients= 2.2254600000D-01 1.9924000000D-02 Exponent= 4.0230000000D+00 Coefficients= -1.0860450000D+00 -2.9999700000D-01 Exponent= 1.6980000000D+00 Coefficients= 1.1560390000D+00 7.4891900000D-01 Exponent= 6.2710000000D-01 Coefficients= 5.1806100000D-01 5.0402300000D-01 SP 1 1.00 Exponent= 1.5150000000D-01 Coefficients= 1.0000000000D+00 1.0000000000D+00 SP 1 1.00 Exponent= 4.9250000000D-02 Coefficients= 1.0000000000D+00 1.0000000000D+00 SP 1 1.00 Exponent= 1.5020000000D+00 Coefficients= 1.0000000000D+00 1.0000000000D+00 D 3 1.00 Exponent= 3.6300000000D+00 Coefficients= -8.7402000000D-02 Exponent= 1.9120000000D+00 Coefficients= 4.6863400000D-01 Exponent= 8.4230000000D-01 Coefficients= 6.5480500000D-01 D 1 1.00 Exponent= 3.7560000000D-01 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 1.5440000000D-01 Coefficients= 1.0000000000D+00 F 1 1.00 Exponent= 8.9000000000D-01 Coefficients= 1.0000000000D+00 **** Warning: center 2 has no basis functions! AO basis set in the form of general basis input: 1 0 SP 4 1.00 0.000000000000 0.7419000000D+01 0.2225459166D+00 0.1992399628D-01 0.4023000000D+01 -0.1086044593D+01 -0.2999969440D+00 0.1698000000D+01 0.1156038567D+01 0.7489188601D+00 0.6271000000D+00 0.5180608059D+00 0.5040229059D+00 SP 1 1.00 0.000000000000 0.1515000000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4925000000D-01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1502000000D+01 0.1000000000D+01 0.1000000000D+01 D 3 1.00 0.000000000000 0.3630000000D+01 -0.8740205611D-01 0.1912000000D+01 0.4686343008D+00 0.8423000000D+00 0.6548054204D+00 D 1 1.00 0.000000000000 0.3756000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1544000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.8900000000D+00 0.1000000000D+01 **** =================================================================================================================================== Pseudopotential Parameters =================================================================================================================================== Center Atomic Valence Angular Power Coordinates Number Number Electrons Momentum of R Exponent Coefficient X Y Z =================================================================================================================================== Unrecognized atomic symbol **** Error termination via Lnk1e in d:\program files\G03W\l301.exe at Fri Apr 11 16:04:34 2008. Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 1 Scr= 1 |
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3楼2008-04-11 19:54:09
cuihang
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2楼2008-04-11 16:58:51
hairan
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lei0736(金币+5,VIP+0):谢谢 呵呵 大奖
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2楼说的不在点子上，高斯输入中对元素符号没有区分大小写的要求， 楼主输入的格式不对，应该把所有的基组放在一块，不同基组之间使用****间隔，所有的赝势放在一块儿，中间不使用****间隔 比如你这个，我把你上面的基组和赝势拷了过来，然后调整了一下顺序如下（注意一下中间的文字注释，放入输入文件中的时候需要删掉注释文字） AU 0 SP 4 1.00 7.4190000 0.2225460 0.0199240 4.0230000 -1.0860450 -0.2999970 1.6980000 1.1560390 0.7489190 0.6271000 0.5180610 0.5040230 SP 1 1.00 0.1515000 1.0000000 1.0000000 SP 1 1.00 0.0492500 1.0000000 1.0000000 SP 1 1.00 1.5020000 1.0000000 1.0000000 D 3 1.00 3.6300000 -0.0874020 1.9120000 0.4686340 0.8423000 0.6548050 D 1 1.00 0.3756000 1.0000000 D 1 1.00 0.1544000 1.0000000 **** AG 0 SP 4 1.00 63.5600000 -0.0007310 -0.0042340 6.3900000 1.3927360 0.0612760 5.0220000 -2.8731020 -0.3387460 1.7890000 2.0173610 1.1908320 SP 2 1.00 2.4510000 -0.0725390 -0.0498300 0.1561000 1.0213580 1.0065160 SP 1 1.00 0.0522700 1.0000000 1.0000000 SP 1 1.00 0.6871000 1.0000000 1.0000000 D 3 1.00 14.6400000 0.0136280 2.6930000 0.3726950 1.2330000 0.6812940 D 1 1.00 0.5057000 1.0000000 D 1 1.00 0.1900000 1.0000000 **** 此处需要空一行 AU 0 AU-ECP 4 60 g potential 1 1 4.3876300 -10.7235800 s-g potential 3 0 1.5563600 6.3561200 2 3.7159300 -364.4403900 2 4.0679200 428.1975300 p-g potential 3 0 1.1879800 4.4151800 2 3.0155100 -136.5755000 2 3.5958800 194.2053500 d-g potential 2 0 35.2500000 8.8819800 2 5.0230700 86.7661200 f-g potential 1 0 1.6888100 6.2160300 此处是否需要空一行不太确定，LZ尝试一下 AG 0 AG-ECP 3 28 f potential 1 1 9.0169600 -8.4466900 s-f potential 3 0 1.5174000 6.2063400 2 3.2308800 -56.8262400 2 4.8274700 92.4017300 p-f potential 3 0 1.2169900 3.7563700 2 3.1861500 -80.9533500 2 4.0534900 118.8680100 d-f potential 2 0 22.9402000 3.4089500 2 6.2662700 57.1051300 结尾空两行以上 [ Last edited by hairan on 2008-4-11 at 21:57 ] |
4楼2008-04-11 21:49:13
5楼2008-04-12 10:06:10
