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本帖最后由 冰释之川 于 2017-6-13 22:53 编辑
利用ORCA和Gaussian两个软件对同一个分子在MP2/def2-TZVPD级别下进行单点能测试,输入文件如下:
------------------Gaussian 09 D01-------------------
%mem=6000MB
%nprocshared=8
%chk=C7.chk
#p mp2/gen density scf=(novaracc,noincfock) nosymm
_C7
1 1
N -0.00142498 4.86127605 0.13566467
C -0.00688422 3.60805926 0.55249053
C 0.00353597 2.47294587 -0.24369372
C -0.00415937 1.21070416 0.34394751
C 0.00471276 -0.00000018 -0.33399284
C -0.00416458 -1.21070384 0.34394863
C 0.00352535 -2.47294613 -0.24369143
C -0.00689972 -3.60805874 0.55249387
N -0.00144587 -4.86127595 0.13566917
C -0.01368838 -5.97918749 1.07069157
C 0.01718266 -5.17763364 -1.28741676
C -0.01366269 5.97918851 1.07068604
C 0.01720492 5.17763236 -1.28742155
H -0.02101685 3.48364879 1.63206209
H 0.01767702 2.55431834 -1.32391521
H -0.01842046 1.16748569 1.43334519
H 0.01892794 -0.00000071 -1.41989080
H -0.01842548 -1.16748431 1.43334627
H 0.01766605 -2.55431966 -1.32391284
H -0.02103182 -3.48364721 1.63206532
H -0.02707859 -5.60606698 2.09363075
H -0.90116499 -6.59480766 0.90707015
H 0.87776459 -6.59481147 0.93035761
H -0.86752303 -4.76886297 -1.78217778
H 0.91453828 -4.76886679 -1.75884932
H 0.01878530 -6.25861570 -1.41001875
H -0.02705450 5.60606901 2.09362557
H 0.87779293 6.59480853 0.93035151
H -0.90113665 6.59481234 0.90706404
H 0.91455878 4.76886121 -1.75885374
H -0.86750254 4.76886503 -1.78218220
H 0.01881219 6.25861430 -1.41002454
H 0
S 3 1.00
34.061341000 0.60251978000E-02
5.1235746000 0.45021094000E-01
1.1646626000 0.20189726000
S 1 1.00
0.32723041000 1.0000000
S 1 1.00
0.10307241000 1.0000000
P 1 1.00
0.80000000000 1.0000000
P 1 1.00
0.95774129632E-01 1.0000000
****
C 0
S 6 1.00
13575.3496820 0.22245814352E-03
2035.2333680 0.17232738252E-02
463.22562359 0.89255715314E-02
131.20019598 0.35727984502E-01
42.853015891 0.11076259931
15.584185766 0.24295627626
S 2 1.00
6.2067138508 0.41440263448
2.5764896527 0.23744968655
S 1 1.00
0.57696339419 1.0000000
S 1 1.00
0.22972831358 1.0000000
S 1 1.00
0.95164440028E-01 1.0000000
S 1 1.00
0.48475401370E-01 1.0000000
P 4 1.00
34.697232244 0.53333657805E-02
7.9582622826 0.35864109092E-01
2.3780826883 0.14215873329
0.81433208183 0.34270471845
P 1 1.00
0.28887547253 1.0000000
P 1 1.00
0.10056823671 1.0000000
D 1 1.00
1.0970000000 1.0000000
D 1 1.00
0.31800000000 1.0000000
D 1 1.00
0.90985336424E-01 1.0000000
F 1 1.00
0.76100000000 1.0000000
****
N 0
S 6 1.00
19730.8006470 0.21887984991E-03
2957.8958745 0.16960708803E-02
673.22133595 0.87954603538E-02
190.68249494 0.35359382605E-01
62.295441898 0.11095789217
22.654161182 0.24982972552
S 2 1.00
8.9791477428 0.40623896148
3.6863002370 0.24338217176
S 1 1.00
0.84660076805 1.0000000
S 1 1.00
0.33647133771 1.0000000
S 1 1.00
0.13647653675 1.0000000
S 1 1.00
0.68441605847E-01 1.0000000
P 4 1.00
49.200380510 0.55552416751E-02
11.346790537 0.38052379723E-01
3.4273972411 0.14953671029
1.1785525134 0.34949305230
P 1 1.00
0.41642204972 1.0000000
P 1 1.00
0.14260826011 1.0000000
D 1 1.00
1.6540000000 1.0000000
D 1 1.00
0.46900000000 1.0000000
D 1 1.00
0.12829642058 1.0000000
F 1 1.00
1.0930000000 1.0000000
****
---------------------------------------------------------------------------
------------------ORCA 4.0.0 -------------------
%maxcore 900
! PAL8 NoUseSym Grid4 NoFinalGrid TightSCF
! RI-MP2 RIJCOSX def2-TZVPD Def2/J Def2-TZVP/C
%mp2 Density relaxed
end
%elprop Dipole true
end
* xyz 1 1
N -0.00142498 4.86127605 0.13566467
C -0.00688422 3.60805926 0.55249053
C 0.00353597 2.47294587 -0.24369372
C -0.00415937 1.21070416 0.34394751
C 0.00471276 -0.00000018 -0.33399284
C -0.00416458 -1.21070384 0.34394863
C 0.00352535 -2.47294613 -0.24369143
C -0.00689972 -3.60805874 0.55249387
N -0.00144587 -4.86127595 0.13566917
C -0.01368838 -5.97918749 1.07069157
C 0.01718266 -5.17763364 -1.28741676
C -0.01366269 5.97918851 1.07068604
C 0.01720492 5.17763236 -1.28742155
H -0.02101685 3.48364879 1.63206209
H 0.01767702 2.55431834 -1.32391521
H -0.01842046 1.16748569 1.43334519
H 0.01892794 -0.00000071 -1.41989080
H -0.01842548 -1.16748431 1.43334627
H 0.01766605 -2.55431966 -1.32391284
H -0.02103182 -3.48364721 1.63206532
H -0.02707859 -5.60606698 2.09363075
H -0.90116499 -6.59480766 0.90707015
H 0.87776459 -6.59481147 0.93035761
H -0.86752303 -4.76886297 -1.78217778
H 0.91453828 -4.76886679 -1.75884932
H 0.01878530 -6.25861570 -1.41001875
H -0.02705450 5.60606901 2.09362557
H 0.87779293 6.59480853 0.93035151
H -0.90113665 6.59481234 0.90706404
H 0.91455878 4.76886121 -1.75885374
H -0.86750254 4.76886503 -1.78218220
H 0.01881219 6.25861430 -1.41002454
*
---------------------------------------------------------------------------
结果发现两者计算的SCF能量差别很大(相差0.04 au):
ORCA:Total Energy : -536.42801684 Eh
Gaussian:SCF Done: E(RHF) = -536.469893556
然后看看两者计算的MP2相关能(ORCA使用了RI技术)(相差了0.001 au):
ORCA: -2.175890168 Eh
Gaussian:-2.176760109
最后对比一下MP2总能量(相差0.04 au):
ORCA:-538.603907007 Eh
Gaussian:-538.64665366470
这样对比发现,主要是SCF部分能量相差比较大。
那么我的问题是:哪个软件下的SCF能量更加准?SCF 能量相差0.04 au算不算比较大的误差?如何解决处理?
P.s.吐槽一下Gaussian算MP2的速度……和开RI的ORCA简直没法比:
ORCA:TOTAL RUN TIME: 7 minutes 51 seconds
Gaussian:112.5 minutes
C7_0_Gauss.rar
(8.05 MB, 下载次数 Times of downloads: 32)
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