Gamess能量分解基组信息出错。

molx79 · 发表于 Post on 2016-1-5 15:14:06

各位老师：我使用m06/2x 方法6-311G**基组计算能量分解，老是基组信息出错，找不到原因。（用6-31G**基组能算成功）
$CONTRL SCFTYP=RHF RUNTYP=eda ICHARG=1 ispher=1 dfttyp=m06-2x
  MULT=1 $end
!$guess guess=hcore $end
$BASIS GBASIS=N311 NGAUSS=6 NDFUNC=1 NPFUNC=1 $END
$LMOEDA MATOM(1)=14 10 MCHARG(1)=0 1 MMULT(1)=1 1 $END
!$SCF DIIS=.t. SOSCF=.f. DIRSCF=.T. FDIFF=.F. NPUNCH=1 $END
$scf maxdii=100 $end
$SYSTEM TIMLIM=99999999 MWORDS=2000 memddi=2000 $END
$DATA
optimized by m06-2x/6-311g**
C1
Si 14.0             -3.04496300 0.35440700 0.00000000
C 6.0             -3.73903100 2.07756100 0.00000000
H 1.0             -4.83181400 2.03611200 0.00000000
H 1.0             -3.42492000 2.63304400 0.88576600
H 1.0             -3.42492000 2.63304400 -0.88576600
C 6.0             -3.42954800 -0.59158900 1.55315400
H 1.0             -4.50613200 -0.77195200 1.61863800
H 1.0             -2.92616600 -1.56021400 1.56522200
H 1.0             -3.12940600 -0.03325200 2.44207400
C 6.0             -3.42954800 -0.59158900 -1.55315400
H 1.0             -3.12940600 -0.03325200 -2.44207400
H 1.0             -2.92616600 -1.56021400 -1.56522200
H 1.0             -4.50613200 -0.77195200 -1.61863800
Cl  17.0             -0.91362800 0.60013300 0.00000000
C 6.0             2.20439100 2.08311000 0.67698400
C 6.0             2.20439100 2.08311000 -0.67698400
C 6.0             2.19072000 -0.02873800 0.00000000
N 7.0             2.20439100 0.76015200 1.07156800
H 1.0             2.16477100 0.42069600 2.02462500
H 1.0             2.19936800 2.89354400 1.38457300
H 1.0             2.19936800 2.89354400 -1.38457300
H 1.0             2.16477100 0.42069600 -2.02462500
N 7.0             2.20439100 0.76015200 -1.07156800
Br  35.0             2.15337700 -1.86277500 0.00000000
$END

sobereva · 发表于 Post on 2016-1-5 15:56:43

原因和这个一样，GAMESS-US里没有内置对Br的6-311G系列基组
http://bbs.keinsci.com/forum.php?mod=viewthread&tid=2414

molx79 · 发表于 Post on 2016-1-5 15:59:27

sobereva 发表于 2016-1-5 15:56
原因和这个一样，GAMESS-US里没有内置对Br的6-311G系列基组
http://bbs.keinsci.com/forum.php?mod=viewth ...

谢谢sob老师

molx79 · 发表于 Post on 2016-1-5 16:54:58

sobereva 发表于 2016-1-5 15:56
原因和这个一样，GAMESS-US里没有内置对Br的6-311G系列基组
http://bbs.keinsci.com/forum.php?mod=viewth ...

老师你好：
我试了试混合基组的定义方法，$basis basnam,也不行。老师，您可否详解，或者给一算例。谢谢老师

sobereva · 发表于 Post on 2016-1-5 22:12:01

这是6-311G**计算溴苯单点的例子，效仿着写。基组定义直接从EMSL拷来

$contrl scftyp=rhf ispher=1 $end
$system mwords=800 $end
$basis basnam(1)=C,C,C,C,C,C,H,H,H,H,H,Br $end
$data
Benzene-Br
C1
C 6.0 0.00000000 1.21364800 0.79176842
C 6.0 0.00000000 1.21364800 2.19316842
C 6.0 0.00000000 0.00000000 2.89386842
C 6.0 0.00000000 -1.21364800 2.19316842
C 6.0 0.00000000 -1.21364800 0.79176842
C 6.0 0.00000000 0.00000000 0.09106842
H 1.0 0.00000000 2.14029518 0.25676842
H 1.0 0.00000000 2.14029518 2.72816842
H 1.0 0.00000000 0.00000000 3.96386842
H 1.0 0.00000000 -2.14029518 2.72816842
H 1.0 0.00000000 -2.14029518 0.25676842
Br 35.0 0.00000000 0.00000000 -1.81893158
$end
$H
S 3
1 33.8650000 0.0254938
2 5.0947900 0.1903730
3 1.1587900 0.8521610
S 1
1 0.3258400 1.0000000
S 1
1 0.1027410 1.0000000
P 1
1 0.7500000 1.0000000
$end
$C
S 6
1 4563.2400000 0.00196665
2 682.0240000 0.0152306
3 154.9730000 0.0761269
4 44.4553000 0.2608010
5 13.0290000 0.6164620
6 1.8277300 0.2210060
L 3
1 20.9642000 0.1146600 0.0402487
2 4.8033100 0.9199990 0.2375940
3 1.4593300 -0.00303068 0.8158540
L 1
1 0.4834560 1.0000000 1.0000000
L 1
1 0.1455850 1.0000000 1.0000000
D 1
1 0.6260000 1.0000000
$end
$Br
S 6
1 439700.0000000 0.0008130
2 66030.0000000 0.0062850
3 15140.0000000 0.0319200
4 4317.0000000 0.1288000
5 1414.0000000 0.3946000
6 523.9000000 0.5413000
S 3
1 523.9000000 0.1831000
2 207.7000000 0.6176000
3 86.5400000 0.2538000
S 1
1 30.5200000 1.0000000
S 1
1 12.9800000 1.0000000
S 1
1 4.4120000 1.0000000
S 1
1 1.8620000 1.0000000
S 1
1 0.3932000 1.0000000
S 1
1 0.1400000 1.0000000
P 3
1 2957.0000000 0.0222600
2 700.3000000 0.1802000
3 224.6000000 0.8624000
P 3
1 82.5900000 0.3440000
2 33.1900000 0.5071000
3 14.2000000 0.2590000
P 3
1 14.2000000 0.0796500
2 7.4380000 0.3734000
3 3.5260000 0.6049000
P 1
1 1.5950000 1.0000000
P 1
1 0.8462000 1.0000000
P 1
1 0.3186000 1.0000000
P 1
1 0.1096000 1.0000000
D 4
1 134.8000000 0.0183100
2 36.3900000 0.1350000
3 12.1600000 0.4261000
4 4.3410000 0.6043000
D 1
1 1.5350000 1.0000000
D 1
1 0.4510000 1.0000000
$end

复制代码

molx79 · 发表于 Post on 2016-1-6 08:22:23

sobereva 发表于 2016-1-5 22:12
这是6-311G**计算溴苯单点的例子，效仿着写。基组定义直接从EMSL拷来

感谢老师，昨晚临睡前用手机看到了回复，老师很辛苦，谢谢。

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[GAMESS-US] Gamess能量分解基组信息出错。