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本帖最后由 laomalao 于 2017-5-18 05:57 编辑
各位大神，最近小弟在做Ag,Au，Cd, Hg等的计算。在用CCSD算单点的时候想通过TZ/QZ推CBS，同时使用全电子相对论基组。
根据K.A. Peterson and C. Puzzarini, Theor. Chem. Acc. 114, 283 (2005)，作者只给出CC-PVTZ-DK的定义。这样是不是就不能推到CBS了？
另外感谢社长之前的分享，发现在Sapporo-DKH3系列（Theoret. Chem. Acc. 132, (2013) 1363）的基组中，DZ/TZ/QZ的定义全部都有，也有高斯的定义共直接下载。
问题：高斯中没有int=DKH3这样输入。。。 我用int=DKH2也可以正常运行，请问在G09 D.01 使用Sapporo-DKH3计算正确的使用方式应该是？
输入如下：
%nprocshared=4
%mem=8400MB
# ccsd(T,T1diag) gen int=dkh2
xxx
xxx
xxx
Cd 0
S 26 1.00
2.806110E+08 4.757140E-05
4.272200E+07 1.284150E-04
8.806240E+06 3.503900E-04
2.289170E+06 7.926650E-04
7.080690E+05 1.671980E-03
2.487650E+05 3.337680E-03
9.574660E+04 6.573880E-03
3.929440E+04 1.297200E-02
1.686770E+04 2.604730E-02
7.478020E+03 5.298170E-02
3.398600E+03 1.065240E-01
1.578020E+03 1.980830E-01
7.480390E+02 3.018630E-01
3.623080E+02 3.039840E-01
1.794700E+02 1.438600E-01
9.091160E+01 1.777520E-02
4.697800E+01 1.257560E-03
2.461370E+01 -5.631330E-04
1.293310E+01 3.362690E-04
6.699380E+00 -2.551530E-04
3.338160E+00 1.270690E-04
1.620610E+00 -5.410010E-05
7.341040E-01 1.980500E-05
1.862340E-01 -6.913700E-06
8.650200E-02 4.724680E-06
3.662800E-02 -1.372190E-06
S 26 1.00
2.806110E+08 -1.618300E-05
4.272200E+07 -4.370080E-05
8.806240E+06 -1.193270E-04
2.289170E+06 -2.703040E-04
7.080690E+05 -5.714520E-04
2.487650E+05 -1.144700E-03
9.574660E+04 -2.267600E-03
3.929440E+04 -4.512770E-03
1.686770E+04 -9.197250E-03
7.478020E+03 -1.916090E-02
3.398600E+03 -4.030050E-02
1.578020E+03 -8.136960E-02
7.480390E+02 -1.455710E-01
3.623080E+02 -1.901910E-01
1.794700E+02 -8.486330E-02
9.091160E+01 2.785660E-01
4.697800E+01 5.533560E-01
2.461370E+01 3.058010E-01
1.293310E+01 4.308900E-02
6.699380E+00 1.958160E-03
3.338160E+00 -1.174530E-04
1.620610E+00 -8.656040E-05
7.341040E-01 -4.171170E-05
1.862340E-01 3.915920E-06
8.650200E-02 -3.170800E-06
3.662800E-02 9.482510E-07
S 26 1.00
2.806110E+08 7.078810E-06
4.272200E+07 1.911630E-05
8.806240E+06 5.220560E-05
2.289170E+06 1.182700E-04
7.080690E+05 2.501580E-04
2.487650E+05 5.011900E-04
9.574660E+04 9.942010E-04
3.929440E+04 1.979200E-03
1.686770E+04 4.047660E-03
7.478020E+03 8.446790E-03
3.398600E+03 1.792390E-02
1.578020E+03 3.653300E-02
7.480390E+02 6.726180E-02
3.623080E+02 9.127530E-02
1.794700E+02 4.352680E-02
9.091160E+01 -1.861630E-01
4.697800E+01 -4.893180E-01
2.461370E+01 -3.461340E-01
1.293310E+01 4.220410E-01
6.699380E+00 7.705730E-01
3.338160E+00 1.966820E-01
1.620610E+00 4.227390E-03
7.341040E-01 2.007600E-03
1.862340E-01 -2.047750E-04
8.650200E-02 1.526320E-04
3.662800E-02 -4.425050E-05
S 26 1.00
2.806110E+08 -2.998870E-06
4.272200E+07 -8.098560E-06
8.806240E+06 -2.211710E-05
2.289170E+06 -5.010790E-05
7.080690E+05 -1.059900E-04
2.487650E+05 -2.123800E-04
9.574660E+04 -4.213270E-04
3.929440E+04 -8.390910E-04
1.686770E+04 -1.716270E-03
7.478020E+03 -3.585620E-03
3.398600E+03 -7.613840E-03
1.578020E+03 -1.557010E-02
7.480390E+02 -2.877650E-02
3.623080E+02 -3.947920E-02
1.794700E+02 -1.889360E-02
9.091160E+01 8.544420E-02
4.697800E+01 2.410000E-01
2.461370E+01 1.797540E-01
1.293310E+01 -2.681210E-01
6.699380E+00 -8.101320E-01
3.338160E+00 -8.813670E-02
1.620610E+00 8.651830E-01
7.341040E-01 4.932630E-01
1.862340E-01 2.273070E-02
8.650200E-02 -8.012170E-03
3.662800E-02 1.860970E-03
S 26 1.00
2.806110E+08 7.427890E-07
4.272200E+07 2.005950E-06
8.806240E+06 5.478130E-06
2.289170E+06 1.241170E-05
7.080690E+05 2.625160E-05
2.487650E+05 5.261230E-05
9.574660E+04 1.043460E-04
3.929440E+04 2.079090E-04
1.686770E+04 4.250450E-04
7.478020E+03 8.886910E-04
3.398600E+03 1.886170E-03
1.578020E+03 3.861480E-03
7.480390E+02 7.137620E-03
3.623080E+02 9.815100E-03
1.794700E+02 4.696800E-03
9.091160E+01 -2.145530E-02
4.697800E+01 -6.118080E-02
2.461370E+01 -4.630250E-02
1.293310E+01 7.152010E-02
6.699380E+00 2.357100E-01
3.338160E+00 1.236210E-02
1.620610E+00 -3.310880E-01
7.341040E-01 -3.015700E-01
1.862340E-01 2.684180E-01
8.650200E-02 6.122710E-01
3.662800E-02 3.025480E-01
S 26 1.00
2.806110E+08 2.000000E-06
4.272200E+07 5.000000E-06
8.806240E+06 1.300000E-05
2.289170E+06 3.000000E-05
7.080690E+05 6.400000E-05
2.487650E+05 1.270000E-04
9.574660E+04 2.560000E-04
3.929440E+04 4.990000E-04
1.686770E+04 1.055000E-03
7.478020E+03 2.106000E-03
3.398600E+03 4.744000E-03
1.578020E+03 9.011000E-03
7.480390E+02 1.840100E-02
3.623080E+02 2.142600E-02
1.794700E+02 1.767200E-02
9.091160E+01 -6.735500E-02
4.697800E+01 -1.210630E-01
2.461370E+01 -1.772280E-01
1.293310E+01 3.105310E-01
6.699380E+00 4.191730E-01
3.338160E+00 3.669950E-01
1.620610E+00 -2.020120E+00
7.341040E-01 9.047960E-01
1.862340E-01 1.801973E+00
8.650200E-02 -1.311317E+00
3.662800E-02 -3.159610E-01
S 26 1.00
2.806110E+08 -2.000000E-06
4.272200E+07 -7.000000E-06
8.806240E+06 -1.800000E-05
2.289170E+06 -4.100000E-05
7.080690E+05 -8.700000E-05
2.487650E+05 -1.760000E-04
9.574660E+04 -3.430000E-04
3.929440E+04 -7.010000E-04
1.686770E+04 -1.380000E-03
7.478020E+03 -3.040000E-03
3.398600E+03 -6.031000E-03
1.578020E+03 -1.346500E-02
7.480390E+02 -2.218500E-02
3.623080E+02 -3.683700E-02
1.794700E+02 -5.850000E-03
9.091160E+01 4.923100E-02
4.697800E+01 2.747520E-01
2.461370E+01 3.042200E-02
1.293310E+01 -6.696700E-02
6.699380E+00 -1.372841E+00
3.338160E+00 7.144340E-01
1.620610E+00 2.882984E+00
7.341040E-01 -3.858329E+00
1.862340E-01 2.413977E+00
8.650200E-02 -4.722830E-01
3.662800E-02 -7.173800E-01
S 1 1.00
3.662800E-02 1.000000E+00
S 1 1.00
1.550000E-02 1.000000E+00
P 21 1.00
2.198170E+06 1.593460E-05
3.602870E+05 5.553690E-05
7.938340E+04 2.009650E-04
2.206420E+04 6.875140E-04
7.338490E+03 2.335040E-03
2.797510E+03 7.729900E-03
1.180830E+03 2.405900E-02
5.371430E+02 6.739770E-02
2.578980E+02 1.587120E-01
1.286730E+02 2.888510E-01
6.594500E+01 3.530720E-01
3.441830E+01 2.264280E-01
1.816930E+01 5.731410E-02
9.641690E+00 4.364560E-03
5.109290E+00 1.990860E-04
2.681620E+00 -3.789180E-05
1.330710E+00 -7.208240E-05
6.308000E-01 -4.310760E-06
2.307500E-01 -6.300290E-06
9.176000E-02 2.219560E-06
3.551800E-02 -6.548140E-07
P 21 1.00
2.198170E+06 -7.260540E-06
3.602870E+05 -2.532860E-05
7.938340E+04 -9.177160E-05
2.206420E+04 -3.146920E-04
7.338490E+03 -1.072550E-03
2.797510E+03 -3.573390E-03
1.180830E+03 -1.125360E-02
5.371430E+02 -3.225000E-02
2.578980E+02 -7.886940E-02
1.286730E+02 -1.512960E-01
6.594500E+01 -1.916620E-01
3.441830E+01 -4.783840E-02
1.816930E+01 2.872270E-01
9.641690E+00 5.085670E-01
5.109290E+00 2.890990E-01
2.681620E+00 4.448710E-02
1.330710E+00 3.749340E-03
6.308000E-01 -4.099600E-05
2.307500E-01 1.971250E-04
9.176000E-02 -8.723210E-05
3.551800E-02 2.528450E-05
P 21 1.00
2.198170E+06 2.916330E-06
3.602870E+05 1.017500E-05
7.938340E+04 3.687930E-05
2.206420E+04 1.264850E-04
7.338490E+03 4.315490E-04
2.797510E+03 1.438650E-03
1.180830E+03 4.543880E-03
5.371430E+02 1.306600E-02
2.578980E+02 3.221460E-02
1.286730E+02 6.238380E-02
6.594500E+01 7.985870E-02
3.441830E+01 1.041550E-02
1.816930E+01 -1.600110E-01
9.641690E+00 -3.206640E-01
5.109290E+00 -1.381720E-01
2.681620E+00 3.717620E-01
1.330710E+00 5.518740E-01
6.308000E-01 2.706560E-01
2.307500E-01 2.744780E-02
9.176000E-02 -2.323580E-03
3.551800E-02 8.752680E-04
P 21 1.00
2.198170E+06 -1.000000E-06
3.602870E+05 -2.000000E-06
7.938340E+04 -8.000000E-06
2.206420E+04 -2.800000E-05
7.338490E+03 -9.700000E-05
2.797510E+03 -3.230000E-04
1.180830E+03 -1.022000E-03
5.371430E+02 -2.932000E-03
2.578980E+02 -7.263000E-03
1.286730E+02 -1.401500E-02
6.594500E+01 -1.812500E-02
3.441830E+01 -1.797000E-03
1.816930E+01 3.705000E-02
9.641690E+00 7.782200E-02
5.109290E+00 2.829300E-02
2.681620E+00 -1.065150E-01
1.330710E+00 -1.815210E-01
6.308000E-01 -6.480300E-02
2.307500E-01 2.875420E-01
9.176000E-02 5.656850E-01
3.551800E-02 3.029810E-01
P 21 1.00
2.198170E+06 -1.000000E-06
3.602870E+05 -4.000000E-06
7.938340E+04 -1.500000E-05
2.206420E+04 -5.200000E-05
7.338490E+03 -1.790000E-04
2.797510E+03 -5.920000E-04
1.180830E+03 -1.889000E-03
5.371430E+02 -5.369000E-03
2.578980E+02 -1.344500E-02
1.286730E+02 -2.560100E-02
6.594500E+01 -3.391300E-02
3.441830E+01 -2.137000E-03
1.816930E+01 6.617400E-02
9.641690E+00 1.478600E-01
5.109290E+00 5.304000E-02
2.681620E+00 -2.042540E-01
1.330710E+00 -4.186970E-01
6.308000E-01 9.672800E-02
2.307500E-01 6.945880E-01
9.176000E-02 3.600050E-01
3.551800E-02 1.328900E-02
P 21 1.00
2.198170E+06 2.000000E-06
3.602870E+05 7.000000E-06
7.938340E+04 2.600000E-05
2.206420E+04 9.000000E-05
7.338490E+03 3.100000E-04
2.797510E+03 1.018000E-03
1.180830E+03 3.274000E-03
5.371430E+02 9.232000E-03
2.578980E+02 2.334200E-02
1.286730E+02 4.396400E-02
6.594500E+01 5.980200E-02
3.441830E+01 1.310000E-03
1.816930E+01 -1.181990E-01
9.641690E+00 -2.608280E-01
5.109290E+00 -1.401170E-01
2.681620E+00 6.072100E-01
1.330710E+00 8.404510E-01
6.308000E-01 -1.510125E+00
2.307500E-01 -1.116150E-01
9.176000E-02 8.692980E-01
3.551800E-02 -9.803000E-03
P 1 1.00
3.551800E-02 1.000000E+00
P 1 1.00
1.370000E-02 1.000000E+00
D 14 1.00
4.003240E+03 1.094990E-04
1.129190E+03 9.227230E-04
4.152060E+02 5.538900E-03
1.795660E+02 2.336420E-02
8.525110E+01 7.371460E-02
4.258930E+01 1.775450E-01
2.187960E+01 3.024030E-01
1.143340E+01 3.498670E-01
6.040120E+00 2.333360E-01
3.131830E+00 6.900090E-02
1.565450E+00 6.142860E-03
7.505590E-01 4.034180E-04
3.417250E-01 -4.143690E-05
1.427630E-01 1.604910E-05
D 14 1.00
4.003240E+03 -3.691520E-05
1.129190E+03 -3.125070E-04
4.152060E+02 -1.877490E-03
1.795660E+02 -7.984770E-03
8.525110E+01 -2.539180E-02
4.258930E+01 -6.216470E-02
2.187960E+01 -1.036200E-01
1.143340E+01 -1.121880E-01
6.040120E+00 -1.286250E-02
3.131830E+00 2.104630E-01
1.565450E+00 3.739880E-01
7.505590E-01 3.618270E-01
3.417250E-01 2.145700E-01
1.427630E-01 5.622850E-02
D 14 1.00
4.003240E+03 -4.800000E-05
1.129190E+03 -4.040000E-04
4.152060E+02 -2.455000E-03
1.795660E+02 -1.036600E-02
8.525110E+01 -3.346300E-02
4.258930E+01 -8.191600E-02
2.187960E+01 -1.353920E-01
1.143340E+01 -1.230980E-01
6.040120E+00 1.803300E-02
3.131830E+00 4.185260E-01
1.565450E+00 4.753370E-01
7.505590E-01 -2.550990E-01
3.417250E-01 -5.730540E-01
1.427630E-01 -2.161730E-01
D 14 1.00
4.003240E+03 -5.700000E-05
1.129190E+03 -4.690000E-04
4.152060E+02 -2.903000E-03
1.795660E+02 -1.211500E-02
8.525110E+01 -3.991400E-02
4.258930E+01 -9.867400E-02
2.187960E+01 -1.575470E-01
1.143340E+01 -9.558700E-02
6.040120E+00 5.916500E-02
3.131830E+00 7.943200E-01
1.565450E+00 -1.496990E-01
7.505590E-01 -1.014035E+00
3.417250E-01 3.627670E-01
1.427630E-01 6.351220E-01
D 1 1.00
1.427630E-01 1.000000E+00
F 1 1.00
2.444100E+00 1.000000E+00
F 1 1.00
7.547000E-01 1.000000E+00
G 1 1.00
1.712300E+00 1.000000E+00
****
-C -H -N -O
aug-cc-pvqz
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发表于 Post on 2017-5-18 05:54:28
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