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小木虫论坛-学术科研互动平台 » 计算模拟区 » 量子化学 » Gaussian » SCAN 中可以同时做CP校正么？
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亍寞

金虫 (小有名气)

[求助] SCAN 中可以同时做CP校正么？

想在做某个势能面扫描的过程中同时把CP校正做了...老师说可以，但是做出来结果势能面变成了这样：
   N       R          SCF   
----  ---------  -----------
    1     3.3500   -524.34296
    2     3.4000   -524.34296
    3     3.4500   -524.34296
    4     3.5000   -524.34296
    5     3.5500   -524.34296
    6     3.6000   -524.34296
----  ---------  -----------

同样的输入文件，如果把counter那一项去掉势能面就出来了，请问这个可以同时做么？而且如果说想用CCSD（T）扫描，然后把里面mp2,3,4的能量全部取出来，如果可以扫描过程中同时做CP，那不同的CP校正值能读么？
这个直角坐标或者z坐标都试过了，加上CP就不行~

输入文件：
%mem=15000MB
%nprocshared=8
#p CCSD（T）/3-21g scan counterpoise=2 scf=tight

Title Card Required

-1,1,-1,1,0,1

直角坐标部分......
H        0.000000000      2.286937000      0.001110000 1
X          0.000000000      0.000000000      0.000000000
O       11 R 8 90. 9 0. 0 2

R 3.35 5 0.05

如果不加counterpoise，扫描就可以得到结果：
Summary of the potential surface scan:
   N      B1          SCF          MP2          MP3   
----  ---------  -----------  -----------  -----------
    1     3.3500   -715.45123   -715.93229   -715.95589
    2     3.4000   -715.45146   -715.93248   -715.95607
    3     3.4500   -715.45165   -715.93262   -715.95622
    4     3.5000   -715.45180   -715.93273   -715.95633
    5     3.5500   -715.45192   -715.93281   -715.95642
    6     3.6000   -715.45201   -715.93286   -715.95647
----  ---------  -----------  -----------  -----------
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1楼 2011-05-21 14:00:24
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forestwolf9291

木虫 (著名写手)

【答案】应助回帖

★ ★
gmy1990(金币+2): 非常感谢你对论坛的贡献，奖励一下！ 2011-05-21 22:43:09
亍寞(金币+4): 谢谢回复 2011-05-22 11:08:40
亍寞(金币+6): 2011-05-22 15:17:29
CCSDT做势能面扫描得到的好像是hf的结果，
单独做单点加counter。
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2楼2011-05-21 21:41:37
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亍寞

金虫 (小有名气)
引用回帖:
Originally posted by forestwolf9291 at 2011-05-21 21:41:37:
CCSDT做势能面扫描得到的好像是hf的结果，
单独做单点加counter。

1.CCSD（T）扫势能面结果里面能输出各级方法能量的，刚才用小基组测试了一下：               
   N       R          SCF          MP2          MP3               
----  ---------  -----------  -----------  -----------               
    1     2.9000   -270.22681   -270.84060   -270.86849               
    2     2.9500   -270.22686   -270.84064   -270.86853               
    3     3.0000   -270.22691   -270.84068   -270.86856               
    4     3.0500   -270.22694   -270.84070   -270.86859               
----  ---------  -----------  -----------  -----------               
MP4各项也有               
请问这个是我没理解对您的意思么？               
               
               
2.您的意思是说如果要做CP还是必须得每一种方法单独做，不能像上面那样扫高方法低方法也能出来是么？
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3楼2011-05-22 13:46:38
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forestwolf9291

木虫 (著名写手)
引用回帖:
Originally posted by 亍寞 at 2011-05-22 13:46:38:
1.CCSD（T）扫势能面结果里面能输出各级方法能量的，刚才用小基组测试了一下：               
   N       R          SCF          MP2          MP3               
----  ---------  -----------  -----------  -----------               
    ...

我说的是gaussian view读出的数据是HF数据。
当然最后一段输出的有各种方法的能量。
scan里每步都counter没做过。其实单点能时counter，读出单点能也很快，结果还可靠。而且校正与没校正的结果都有。

Test job not archived.
1\1\GINC-AHU\Scan\UCCSD(T)-FC\GenECP\C1Cu1(2)\GAU\28-Apr-2010\1\\# CCS
D(T)(maxcycle=500)/genecp scan scf=(novaracc,xqc,maxcycle=300) TEST\\C
uC_CCSD(T)_MWB\\0,2\C\Cu,1,B1\\B1=1.4,s,30,0.05\\Version=EM64T-G03RevD
.02\HF=-233.7248137,-233.7798322,-233.8108978,-233.8360503,-233.856104
8,-233.8718162,-233.8838607,-233.8928325,-233.8992477,-233.9035504,-23
3.9061201,-233.9072786,-233.9072979,-233.9064075,-233.9048019,-233.902
6474,-233.9000877,-233.8972486,-233.8942414,-233.8911663,-233.8881146,
-233.8851712,-233.8824143,-233.8799124,-233.8777179,-233.875859,-233.8
743357,-233.8731232,-233.872181,-233.8714617,-233.870919\MP2=-234.5473
514,-234.4375139,-234.4489581,-234.45891,-234.4669768,-234.4731171,-23
4.4774371,-234.480105,-234.4813134,-234.4812629,-234.4801531,-234.4781
762,-234.4755124,-234.4723261,-234.4687634,-234.4649525,-234.4610041,-
234.4570137,-234.4530643,-234.4492297,-234.445576,-234.4421638,-234.43
90469,-234.43627,-234.4338646,-234.4318427,-234.4301894,-234.4288603,-
234.4277871,-234.4268913,-234.4261008\MP3=-234.3692121,-234.3677874,-2
34.3876987,-234.4038859,-234.4167287,-234.4266325,-234.4339864,-234.43
91483,-234.442443,-234.4441643,-234.4445778,-234.443923,-234.4424139,-
234.4402405,-234.4375693,-234.4345458,-234.4312962,-234.4279307,-234.4
245452,-234.4212244,-234.4180425,-234.4150636,-234.4123395,-234.409907
5,-234.4077889,-234.4059884,-234.4044927,-234.4032672,-234.402258,-234
.401401,-234.4006361\MP4D=-234.4855685,-234.4091499,-234.4244175,-234.
4372891,-234.4476635,-234.4556754,-234.4615471,-234.4655271,-234.46786
56,-234.4688047,-234.4685741,-234.467388,-234.4654426,-234.4629155,-23
4.4599643,-234.456728,-234.4533285,-234.4498734,-234.446458,-234.44316
78,-234.4400793,-234.4372582,-234.4347545,-234.4325957,-234.4307833,-2
34.4292949,-234.4280916,-234.4271212,-234.4263223,-234.4256309,-234.42
49908\MP4DQ=-234.5005001,-234.4132533,-234.4277064,-234.4399848,-234.4
49909,-234.4575673,-234.463152,-234.4668918,-234.4690231,-234.4697788,
-234.4693822,-234.4680437,-234.4659572,-234.4632987,-234.4602251,-234.
4568749,-234.45337,-234.4498179,-234.4463144,-234.4429461,-234.4397912
,-234.4369176,-234.4343779,-234.432201,-234.4303869,-234.4289094,-234.
4277237,-234.4267734,-234.4259956,-234.4253268,-234.4247129\PUHF=-233.
7284807,-233.8230063,-233.8514797,-233.8736776,-233.8908313,-233.90388
66,-233.9135959,-233.9205692,-233.9253084,-233.9282298,-233.9296801,-2
33.9299486,-233.9292763,-233.927865,-233.9258842,-233.9234778,-233.920
7682,-233.9178604,-233.9148425,-233.9117856,-233.9087415,-233.9057392,
-233.902783,-233.8998582,-233.8969513,-233.894077,-233.8912906,-233.88
86733,-233.8863054,-233.884247,-233.8825276\PMP2-0=-234.5505498,-234.4
80131,-234.4891284,-234.4962263,-234.501462,-234.504995,-234.507014,-2
34.5077076,-234.5072572,-234.5058373,-234.5036164,-234.5007548,-234.49
74025,-234.4936963,-234.4897579,-234.4856928,-234.4815908,-234.4775264
,-234.4735593,-234.4697339,-234.4660771,-234.4625934,-234.4592634,-234
.45605,-234.4529211,-234.4498777,-234.4469624,-234.444237,-234.441753,
-234.4395365,-234.437589\PMP3-0=-234.3716269,-234.4086388,-234.4265625
,-234.4402186,-234.4504564,-234.4579124,-234.4630788,-234.466348,-234.
4680429,-234.4684378,-234.4677714,-234.4662543,-234.4640722,-234.46138
92,-234.4583479,-234.455072,-234.4516673,-234.4482229,-234.4448118,-23
4.4414895,-234.4382909,-234.4352251,-234.4322721,-234.4293899,-234.426
5394,-234.4237182,-234.4209724,-234.4183738,-234.4159858,-234.4138447,
-234.4119592\MP4SDQ=-234.5668292,-234.451064,-234.4620263,-234.4712994
,-234.4786859,-234.4842156,-234.4880161,-234.4902566,-234.4911238,-234
.49081,-234.4895057,-234.4873948,-234.4846498,-234.4814293,-234.477875
7,-234.474116,-234.4702625,-234.4664151,-234.4626641,-234.4590925,-234
.4557768,-234.4527851,-234.4501702,-234.4479591,-234.446144,-234.44468
23,-234.4435093,-234.442552,-234.4417396,-234.44101,-234.4403169\CCSD=
-234.4628215,-234.4811239,-234.4969609,-234.5077906,-234.5146945,-234.
5185321,-234.5199798,-234.5195681,-234.517713,-234.5147419,-234.510915
6,-234.5064424,-234.5014888,-234.4961882,-234.4906448,-234.48494,-234.
4791382,-234.4732964,-234.4674768,-234.4617672,-234.4562991,-234.45124
13,-234.446754,-234.4429215,-234.4397234,-234.4370668,-234.4348383,-23
4.4329384,-234.4312919,-234.4298465,-234.4285665\CCSD(T)=-234.5060666,
-234.5239467,-234.5413296,-234.5536074,-234.5617296,-234.5664722,-234.
5684834,-234.5683173,-234.5664482,-234.5632782,-234.5591415,-234.55430
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34.5173653,-234.5097689,-234.5015842,-234.4929961,-234.4844795,-234.47
66697,-234.4700392,-234.4646966,-234.4604724,-234.457106,-234.4543659,
-234.4520823,-234.4501408,-234.4484662\S2=0.797827,2.252196,2.335698,2
.396118,2.440736,2.474009,2.498842,2.517206,2.530463,2.53957,2.545195,
2.547791,2.547647,2.544911,2.539608,2.531636,2.52076,2.506585,2.488528
,2.465782,2.437312,2.401922,2.358504,2.306551,2.246805,2.181604,2.1144
98,2.049348,1.98951,1.937388,1.894247\S2-1=0.785466,2.174273,2.267185,
2.335572,2.386698,2.425165,2.454062,2.47553,2.491086,2.501814,2.508483
,2.511629,2.511605,2.508608,2.502701,2.49381,2.481719,2.466051,2.44624
4,2.421527,2.390932,2.353399,2.308056,2.254752,2.194654,2.130458,2.065
835,2.004471,1.949306,1.902215,1.863952\S2A=0.750907,2.451203,2.642011
,2.782211,2.886549,2.96462,3.022899,3.065858,3.09663,3.117416,3.129755
,3.134689,3.132873,3.124628,3.109975,3.088621,3.05992,3.022793,2.97561
7,2.916083,2.841084,2.746787,2.629157,2.485323,2.315653,2.125398,1.924
324,1.724358,1.536855,1.370678,1.231149\RMSD=3.975e-09,1.792e-04,8.600
e-09,5.974e-09,3.509e-09,8.437e-09,6.454e-09,5.380e-09,5.204e-09,5.610
e-09,5.280e-09,8.395e-09,7.054e-09,7.535e-09,7.654e-09,8.164e-09,8.956
e-09,8.055e-09,7.128e-09,9.476e-09,1.876e-09,2.410e-09,8.107e-09,3.886
e-09,4.628e-09,6.217e-09,6.526e-09,5.784e-09,3.751e-09,2.161e-09,2.030
e-09\Thermal=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,
0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\PG=C*V [C*(C1Cu1)]\\@


A politician is a person who can make waves and then
make you think he's the only one who can save the ship.
-- Ivern Ball
Job cpu time:  0 days 13 hours 53 minutes 21.8 seconds.
File lengths (MBytes):  RWF=   1100 Int=      0 D2E=      0 Chk=     18 Scr=      1
Normal termination of Gaussian 03 at Wed Apr 28 06:36:17 2010.
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4楼2011-05-22 14:49:27
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亍寞

金虫 (小有名气)
引用回帖:
Originally posted by forestwolf9291 at 2011-05-22 14:49:27:
我说的是gaussian view读出的数据是HF数据。
当然最后一段输出的有各种方法的能量。
scan里每步都counter没做过。其实单点能时counter，读出单点能也很快，结果还可靠。而且校正与没校正的结果都有。

Tes ...

了解了~十分感谢
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5楼2011-05-22 15:17:19
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