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请问溶剂化效应的输入命令scrf=(pcm,solvent=CH2Cl2,read)和scrf=(pcm,solvent=CH2Cl2)有什么区别?
在优化好的构型的基础上用大基组进行计算,分别用了上面两个命令,发现得出的能量,以及相关的自旋密度等数据不一样,请问这是怎么回事?
输入文件如下:
# ub3lyp/gen scrf=(pcm,solvent=CH2Cl2,read) pop=full gfoldprint
Title Card Required
0 5
坐标数据
C F N H O Se S 0
6-311+g(d,p)
****
Fe 0
S 6 1.00
257539.0000000 0.0002900
38636.9000000 0.0022600
8891.4400000 0.0115200
2544.0100000 0.0456600
844.7770000 0.1403500
312.5270000 0.3142000
S 2 1.00
125.5930000 0.4087800
53.4987000 0.2116300
S 1 1.00
17.7151000 1.0000000
S 1 1.00
7.3767700 1.0000000
S 1 1.00
2.0184700 1.0000000
S 1 1.00
0.7799350 1.0000000
S 1 1.00
0.1142200 1.0000000
S 1 1.00
0.0418890 1.0000000
P 3 1.00
1678.4000000 0.0024900
396.3920000 0.0201500
128.5880000 0.0919900
P 3 1.00
49.1158000 0.2599100
20.5035000 0.4288700
8.9871200 0.3269100
P 1 1.00
3.6824900 1.0000000
P 2 1.00
1.5217500 0.5692500
0.5926840 0.2686300
P 1 1.00
0.2023700 1.0000000
P 1 1.00
0.0627600 1.0000000
D 3 1.00
41.4526000 0.0251100
11.5403000 0.1362600
3.8854300 0.3532300
D 1 1.00
1.3238000 1.0000000
D 1 1.00
0.4166800 1.0000000
D 1 1.00
0.1133000 1.0000000
F 3 1.00
4.5150397 0.1737857
1.6191972 0.5973381
0.6933595 0.3929396
****
得出的能量是-5988.86472748 a.u.
另一个输入文件:
# ub3lyp/Gen pop=nboread scrf=(pcm,solvent=CH2Cl2)
Title Card Required
0 5
坐标数据
C F N H O Se S 0
6-311+g(d,p)
****
Fe 0
S 6 1.00
257539.0000000 0.0002900
38636.9000000 0.0022600
8891.4400000 0.0115200
2544.0100000 0.0456600
844.7770000 0.1403500
312.5270000 0.3142000
S 2 1.00
125.5930000 0.4087800
53.4987000 0.2116300
S 1 1.00
17.7151000 1.0000000
S 1 1.00
7.3767700 1.0000000
S 1 1.00
2.0184700 1.0000000
S 1 1.00
0.7799350 1.0000000
S 1 1.00
0.1142200 1.0000000
S 1 1.00
0.0418890 1.0000000
P 3 1.00
1678.4000000 0.0024900
396.3920000 0.0201500
128.5880000 0.0919900
P 3 1.00
49.1158000 0.2599100
20.5035000 0.4288700
8.9871200 0.3269100
P 1 1.00
3.6824900 1.0000000
P 2 1.00
1.5217500 0.5692500
0.5926840 0.2686300
P 1 1.00
0.2023700 1.0000000
P 1 1.00
0.0627600 1.0000000
D 3 1.00
41.4526000 0.0251100
11.5403000 0.1362600
3.8854300 0.3532300
D 1 1.00
1.3238000 1.0000000
D 1 1.00
0.4166800 1.0000000
D 1 1.00
0.1133000 1.0000000
F 3 1.00
4.5150397 0.1737857
1.6191972 0.5973381
0.6933595 0.3929396
****
$nbo bndidx $end
得出的能量是-5988.86327012 a.u.,在这个文件中,当用scrf=(pcm,solvent=CH2Cl2,read)时输入报错,把read去掉就能正常运行。请问这是为什么? |
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