标题: 求助相对论基组定义不识别 [打印本页] 作者Author: zhanfei 时间: 2014-12-10 02:10 标题: 求助相对论基组定义不识别 错误提示Invalid assignment in [BASIS] block line 8 :
Last token : ZORA_QZV
但是这是manual的标准说明。
6.12.6 Basis Sets in Relativistic Calculations 提到It is crucial to include both, the full basis in the one-keyword line and the relativistic basis in the basis block
还说如果不加block内容，只有简单输入里的比如TZVPP基组只含极化部分，相反只加block部分，在block %basis中不能加极化部分。我去掉block部分，输出了基组感觉不是只含极化部分的样子。
但是3.2.4 Basis Sets里讲到The standard non-relativistic Ahlrichs basis sets are automatically replaced by their
recontracted versions ifboth the basis set and the scalar relativistic Hamiltonian are speci ed in the same keyword
line, for example:
! B3LYP ZORA TZVP ...这里又可以只用简单输入了。后面例子部分也只用简单输入输入基组。感觉是前后矛盾
然后我就晕了。。。难不成是软件改动了
求助。谢谢大家
Sincerely，
! RKS TZVPP ZORA PrintBasis #TZVPP/J RIJCOSX
%rel
method ZORA
ModelDens rhoZORA
end
%basis
basis ZORA_TZV
end
%coords
CTyp xyz # the type of coordinates = xyz or internal
Charge 0 # the total charge of the molecule
Mult 1 # the multiplicity = 2S+1
Units Angs
coords
Pt -0.77738519 0.49469964 0.00000000
C -0.77738519 2.55469964 0.00000000
C -2.83738519 0.49469964 0.00000000
C -0.77738519 -1.56530036 0.00000000
C 1.28261481 0.49469964 0.00000000
end
end
去掉block %basis部分输出的Pt原子基组
# Basis set for element : Pt
NewGTO Pt
S 6
1 1689601.5675860001 0.0579744822
2 750934.0300380000 -0.0131485386
3 333748.4577950000 0.1250376331
4 148332.6479090000 0.0915357526
5 65925.6212930000 0.3291388088
6 29300.2761300000 0.5374871372
S 1
1 13022.3449470000 1.0000000000
S 1
1 5787.7088650000 1.0000000000
S 1
1 2572.3150510000 1.0000000000
S 1
1 1143.2511340000 1.0000000000
S 1
1 508.1116150000 1.0000000000
S 1
1 225.8273840000 1.0000000000
S 1
1 100.3677260000 1.0000000000
S 1
1 44.6078780000 1.0000000000
S 1
1 19.8257240000 1.0000000000
S 1
1 8.8114330000 1.0000000000
S 1
1 3.9161920000 1.0000000000
S 1
1 1.7405300000 1.0000000000
S 1
1 0.7735690000 1.0000000000
S 1
1 0.3438080000 1.0000000000
S 1
1 0.1528040000 1.0000000000
S 1
1 0.0679130000 1.0000000000
P 5
1 23642.6439910000 0.0114038264
2 9457.0575960000 0.0170832567
3 3782.8230390000 0.0808865027
4 1513.1292150000 0.2525218434
5 605.2516860000 0.7401795918
P 1
1 242.1006740000 1.0000000000
P 1
1 96.8402700000 1.0000000000
P 1
1 38.7361080000 1.0000000000
P 1
1 15.4944430000 1.0000000000
P 1
1 6.1977770000 1.0000000000
P 1
1 2.4791110000 1.0000000000
P 1
1 0.9916440000 1.0000000000
P 1
1 0.3966580000 1.0000000000
P 1
1 0.1586630000 1.0000000000
P 1
1 0.0634650000 1.0000000000
D 4
1 1811.0792460000 0.0076859038
2 658.5742710000 0.0438830548
3 239.4815530000 0.2455800062
4 87.0842010000 0.8058096324
D 1
1 31.6669820000 1.0000000000
D 1
1 11.5152660000 1.0000000000
D 1
1 4.1873700000 1.0000000000
D 1
1 1.5226800000 1.0000000000
D 1
1 0.5537020000 1.0000000000
D 1
1 0.2013460000 1.0000000000
D 1
1 0.0732170000 1.0000000000
F 4
1 85.1418590000 0.0630025930
2 28.3806200000 0.2942449828
3 9.4602070000 0.5654427257
4 3.1534020000 0.3776048160
F 1
1 1.0511340000 1.0000000000
F 1
1 0.3503780000 1.0000000000
G 1
1 1.0162300000 1.0000000000
end;