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亍寞金蟲(chóng) (小有名氣)
|
[求助]
SCAN 中可以同時(shí)做CP校正么？
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想在做某個(gè)勢(shì)能面掃描的過(guò)程中同時(shí)把CP校正做了...老師說(shuō)可以，但是做出來(lái)結(jié)果勢(shì)能面變成了這樣： 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 ---- --------- ----------- 同樣的輸入文件，如果把counter那一項(xiàng)去掉勢(shì)能面就出來(lái)了，請(qǐng)問(wèn)這個(gè)可以同時(shí)做么？而且如果說(shuō)想用CCSD（T）掃描，然后把里面mp2,3,4的能量全部取出來(lái)，如果可以掃描過(guò)程中同時(shí)做CP，那不同的CP校正值能讀么？ 這個(gè)直角坐標(biāo)或者z坐標(biāo)都試過(guò)了，加上CP就不行~ 輸入文件： %mem=15000MB %nprocshared=8 #p CCSD（T）/3-21g scan counterpoise=2 scf=tight Title Card Required -1,1,-1,1,0,1 直角坐標(biāo)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，掃描就可以得到結(jié)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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亍寞
金蟲(chóng) (小有名氣)
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5樓2011-05-22 15:17:19
forestwolf9291
木蟲(chóng) (著名寫(xiě)手)
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2樓2011-05-21 21:41:37
亍寞
金蟲(chóng) (小有名氣)
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1.CCSD（T）掃勢(shì)能面結(jié)果里面能輸出各級(jí)方法能量的，剛才用小基組測(cè)試了一下： 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各項(xiàng)也有 請(qǐng)問(wèn)這個(gè)是我沒(méi)理解對(duì)您的意思么？ 2.您的意思是說(shuō)如果要做CP還是必須得每一種方法單獨(dú)做，不能像上面那樣掃高方法低方法也能出來(lái)是么？ |
3樓2011-05-22 13:46:38
forestwolf9291
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我說(shuō)的是gaussian view讀出的數(shù)據(jù)是HF數(shù)據(jù)。 當(dāng)然最后一段輸出的有各種方法的能量。 scan里每步都counter沒(méi)做過(guò)。其實(shí)單點(diǎn)能時(shí)counter，讀出單點(diǎn)能也很快，結(jié)果還可靠。而且校正與沒(méi)校正的結(jié)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 45,-234.5489677,-234.5432687,-234.5372805,-234.5310115,-234.5244078,-2 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. |
4樓2011-05-22 14:49:27
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