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可惜沒(méi)如果_新蟲(chóng) (初入文壇)
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[求助]
單點(diǎn)能計(jì)算發(fā)生l913錯(cuò)誤 已有1人參與
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這是我的原始單點(diǎn)能計(jì)算指令＃ QCISD(T)/AUG-CC-PVDZ SP 發(fā)生了l913錯(cuò)誤后 我把指令改成了＃ QCISD(T，maxcyc=100)/AUG-CC-PVDZ SP 還是出現(xiàn)l913錯(cuò)誤 最后我把指令改成了＃ QCISD(T，conver=6)/AUG-CC-PVDZ SP 依然發(fā)生錯(cuò)誤 跪求大神幫助 發(fā)自小木蟲(chóng)Android客戶端 |
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老師您好，我中午按照您的方法輸入了指令# QCISD(SaveAmplitudes)/cc-pvdz sp 但是還是出錯(cuò) 下面是我的結(jié)果文件 還想請(qǐng)教一下您到底是哪方面出錯(cuò)了 Entering Link 1 = d:\G09W\l1.exe PID= 2040. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevC.01 23-Sep-2011 23-Jun-2021 ****************************************** %chk=O2 IM1 SP.chk ---------------------------------- # QCISD(SAVEAMPLITUDES)/CC-PVDZ SP ---------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=3,9=120000,10=1/1,4; 9/5=8,77=1/13; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Charge = -1 Multiplicity = 2 Symbolic Z-Matrix: O -2.91513 0.02888 -0.00003 O -1.75533 -0.23057 0.00003 C 1.32257 1.40989 0. H 0.20798 1.31403 0.00002 Cl 1.71884 -0.47999 -0.00001 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.915127 0.028882 -0.000025 2 8 0 -1.755334 -0.230568 0.000033 3 6 0 1.322565 1.409892 0.000000 4 1 0 0.207983 1.314029 0.000021 5 17 0 1.718842 -0.479994 -0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 1.188459 0.000000 3 C 4.457042 3.487775 0.000000 4 H 3.377191 2.498078 1.118697 0.000000 5 Cl 4.661826 3.483118 1.930985 2.345467 0.000000 Stoichiometry CHClO2(1-,2) Framework group C1[X(CHClO2)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.915127 0.028882 -0.000025 2 8 0 -1.755334 -0.230568 0.000033 3 6 0 1.322565 1.409892 0.000000 4 1 0 0.207983 1.314029 0.000021 5 17 0 1.718842 -0.479994 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 14.6609895 1.6327277 1.4691186 Standard basis: CC-pVDZ (5D, 7F) There are 65 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 65 basis functions, 177 primitive gaussians, 69 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 115.1527484614 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 65 RedAO= T NBF= 65 NBsUse= 65 1.00D-06 NBFU= 65 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.22D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=6687926. SCF Done: E(UHF) = -647.392927096 A.U. after 23 cycles Convg = 0.3099D-08 -V/T = 1.9994 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7632 S= 0.5066 <L.S>= 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7632, after 0.7501 ExpMin= 1.22D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 9 65 NBasis= 65 NAE= 21 NBE= 20 NFC= 8 NFV= 0 NROrb= 57 NOA= 13 NOB= 12 NVA= 44 NVB= 45 Semi-Direct transformation. ModeAB= 4 MOrb= 13 LenV= 33319779 LASXX= 448669 LTotXX= 448669 LenRXX= 952588 LTotAB= 503919 MaxLAS= 1768767 LenRXY= 0 NonZer= 1401257 LenScr= 3144192 LnRSAI= 1768767 LnScr1= 3536896 LExtra= 0 Total= 9402443 MaxDsk= -1 SrtSym= T ITran= 3 JobTyp=1 Pass 1: I= 1 to 13. (rs|ai) integrals will be sorted in core. ModeAB= 4 MOrb= 12 LenV= 33319779 LASXX= 394791 LTotXX= 394791 LenRXX= 472011 LTotAB= 77220 MaxLAS= 1632708 LenRXY= 0 NonZer= 866802 LenScr= 2096128 LnRSAI= 1632708 LnScr1= 3264512 LExtra= 0 Total= 7465359 MaxDsk= -1 SrtSym= T ITran= 3 JobTyp=2 Pass 1: I= 1 to 12. (rs|ai) integrals will be sorted in core. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2272786516D-01 E2= -0.7648754544D-01 alpha-beta T2 = 0.1369801427D+00 E2= -0.4345582361D+00 beta-beta T2 = 0.2574059436D-01 E2= -0.7737517854D-01 ANorm= 0.1088783083D+01 E2 = -0.5884209601D+00 EUMP2 = -0.64798134805627D+03 (S**2,0)= 0.76317D+00 (S**2,1)= 0.75157D+00 E(PUHF)= -0.64739830071D+03 E(PMP2)= -0.64798436483D+03 R2 and R3 integrals will be kept in memory, NReq= 6654640. Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. E(PMP3)= -0.64801192817D+03 MP4(R+Q)= 0.98319585D-02 E3= -0.29218988D-01 EUMP3= -0.64801056704D+03 E4(DQ)= -0.43825363D-02 UMP4(DQ)= -0.64801494958D+03 E4(SDQ)= -0.11098018D-01 UMP4(SDQ)= -0.64802166506D+03 DE(Corr)= -0.60780799 E(Corr)= -648.00073509 NORM(A)= 0.11007549D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.62618146 E(CORR)= -648.01910856 Delta=-1.84D-02 NORM(A)= 0.11122919D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.62871076 E(CORR)= -648.02163785 Delta=-2.53D-03 NORM(A)= 0.11190433D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63193054 E(CORR)= -648.02485763 Delta=-3.22D-03 NORM(A)= 0.11238958D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63282970 E(CORR)= -648.02575679 Delta=-8.99D-04 NORM(A)= 0.11270205D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63314166 E(CORR)= -648.02606875 Delta=-3.12D-04 NORM(A)= 0.11298916D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63335942 E(CORR)= -648.02628652 Delta=-2.18D-04 NORM(A)= 0.11323092D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63356067 E(CORR)= -648.02648776 Delta=-2.01D-04 NORM(A)= 0.11429804D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63359062 E(CORR)= -648.02651771 Delta=-3.00D-05 NORM(A)= 0.11627853D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63177149 E(CORR)= -648.02469859 Delta= 1.82D-03 NORM(A)= 0.11292736D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63301522 E(CORR)= -648.02594232 Delta=-1.24D-03 NORM(A)= 0.11288842D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63309458 E(CORR)= -648.02602168 Delta=-7.94D-05 NORM(A)= 0.11287375D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63306516 E(CORR)= -648.02599226 Delta= 2.94D-05 NORM(A)= 0.11289887D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63307888 E(CORR)= -648.02600598 Delta=-1.37D-05 NORM(A)= 0.11295810D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63312655 E(CORR)= -648.02605365 Delta=-4.77D-05 NORM(A)= 0.11309044D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63320296 E(CORR)= -648.02613006 Delta=-7.64D-05 NORM(A)= 0.11320057D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63321422 E(CORR)= -648.02614132 Delta=-1.13D-05 NORM(A)= 0.11334091D+01 Iteration Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63326979 E(CORR)= -648.02619689 Delta=-5.56D-05 NORM(A)= 0.11314852D+01 Iteration Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63338910 E(CORR)= -648.02631620 Delta=-1.19D-04 NORM(A)= 0.11315066D+01 Iteration Nr. 20 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63334442 E(CORR)= -648.02627152 Delta= 4.47D-05 NORM(A)= 0.11322364D+01 Iteration Nr. 21 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63334339 E(CORR)= -648.02627049 Delta= 1.03D-06 NORM(A)= 0.11324285D+01 Iteration Nr. 22 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63334004 E(CORR)= -648.02626714 Delta= 3.35D-06 NORM(A)= 0.11324012D+01 Iteration Nr. 23 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63335598 E(CORR)= -648.02628308 Delta=-1.59D-05 NORM(A)= 0.11321135D+01 Iteration Nr. 24 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63334038 E(CORR)= -648.02626748 Delta= 1.56D-05 NORM(A)= 0.11318035D+01 Iteration Nr. 25 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63334107 E(CORR)= -648.02626817 Delta=-6.96D-07 NORM(A)= 0.11328506D+01 Iteration Nr. 26 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63332561 E(CORR)= -648.02625271 Delta= 1.55D-05 NORM(A)= 0.11324963D+01 Iteration Nr. 27 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63333155 E(CORR)= -648.02625865 Delta=-5.94D-06 NORM(A)= 0.11322962D+01 Iteration Nr. 28 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63332578 E(CORR)= -648.02625287 Delta= 5.77D-06 NORM(A)= 0.11322601D+01 Iteration Nr. 29 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63330992 E(CORR)= -648.02623702 Delta= 1.59D-05 NORM(A)= 0.11322370D+01 Iteration Nr. 30 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63330033 E(CORR)= -648.02622742 Delta= 9.59D-06 NORM(A)= 0.11321928D+01 Iteration Nr. 31 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63328854 E(CORR)= -648.02621564 Delta= 1.18D-05 NORM(A)= 0.11329244D+01 Iteration Nr. 32 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63317305 E(CORR)= -648.02610014 Delta= 1.15D-04 NORM(A)= 0.11324145D+01 Iteration Nr. 33 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63339337 E(CORR)= -648.02632047 Delta=-2.20D-04 NORM(A)= 0.11321413D+01 Iteration Nr. 34 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63332461 E(CORR)= -648.02625171 Delta= 6.88D-05 NORM(A)= 0.11321067D+01 Iteration Nr. 35 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63331056 E(CORR)= -648.02623765 Delta= 1.41D-05 NORM(A)= 0.11320709D+01 Iteration Nr. 36 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63329720 E(CORR)= -648.02622429 Delta= 1.34D-05 NORM(A)= 0.11320798D+01 Iteration Nr. 37 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63329290 E(CORR)= -648.02622000 Delta= 4.29D-06 NORM(A)= 0.11320933D+01 Iteration Nr. 38 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63328491 E(CORR)= -648.02621201 Delta= 7.99D-06 NORM(A)= 0.11321134D+01 Iteration Nr. 39 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63328120 E(CORR)= -648.02620830 Delta= 3.71D-06 NORM(A)= 0.11321765D+01 Iteration Nr. 40 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63327781 E(CORR)= -648.02620491 Delta= 3.39D-06 NORM(A)= 0.11323738D+01 Iteration Nr. 41 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63327394 E(CORR)= -648.02620103 Delta= 3.88D-06 NORM(A)= 0.11347773D+01 Iteration Nr. 42 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63325223 E(CORR)= -648.02617933 Delta= 2.17D-05 NORM(A)= 0.11315452D+01 Iteration Nr. 43 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63328783 E(CORR)= -648.02621492 Delta=-3.56D-05 NORM(A)= 0.11318986D+01 Iteration Nr. 44 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63328348 E(CORR)= -648.02621058 Delta= 4.35D-06 NORM(A)= 0.11320117D+01 Iteration Nr. 45 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63328496 E(CORR)= -648.02621206 Delta=-1.48D-06 NORM(A)= 0.11320697D+01 Iteration Nr. 46 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63328618 E(CORR)= -648.02621328 Delta=-1.22D-06 NORM(A)= 0.11321028D+01 Iteration Nr. 47 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63328861 E(CORR)= -648.02621571 Delta=-2.43D-06 NORM(A)= 0.11320559D+01 Iteration Nr. 48 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63329196 E(CORR)= -648.02621906 Delta=-3.35D-06 NORM(A)= 0.11322855D+01 Iteration Nr. 49 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63327259 E(CORR)= -648.02619969 Delta= 1.94D-05 NORM(A)= 0.11321541D+01 Iteration Nr. 50 ********************** DD1Dir will call FoFMem 1 times, MxPair= 456 NAB= 156 NAA= 78 NBB= 66. DE(Corr)= -0.63328670 E(CORR)= -648.02621379 Delta=-1.41D-05 NORM(A)= 0.11321729D+01 ************* *MAX. CYCLES* ************* Largest amplitude= 9.34D-02 Error termination via Lnk1e in d:\G09W\l913.exe at Wed Jun 23 12:33:23 2021. Job cpu time: 0 days 0 hours 6 minutes 36.0 seconds. File lengths (MBytes): RWF= 80 Int= 0 D2E= 0 Chk= 1 Scr= 1 |
4樓2021-06-23 17:03:57
paramecium86
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【答案】應(yīng)助回帖
感謝參與，應(yīng)助指數(shù) +1
|
應(yīng)該是QCISD計(jì)算沒(méi)有收斂。錯(cuò)誤在前面可能。如果是的話會(huì)看到 MaxCycle 這類錯(cuò)誤。除了改收斂限 改最大步數(shù) 還是應(yīng)該看看目前具體收斂到什么程度了 要是差的遠(yuǎn)沒(méi)必要再算下去 先降低基組比如 cc-pvdz,或者 def2tzvp看看能不能容易些收斂�？梢詫慟CISD(SaveAmplitudes)/cc-pvdz 看看能不能收斂。并保存QCISD步驟的收斂信息。如果可以就用這個(gè)chk作為初猜 重新用大基組算 QCISD(ReadAmplitudes) 這種關(guān)鍵詞去讀取小基組的chk文件中保存的內(nèi)容。 如果都不行 估計(jì)高斯的post-HF就搞不定了 換個(gè)別的更適合做post-HF的程序。 |
» 本帖已獲得的紅花（最新10朵）
可惜沒(méi)如果_2樓2021-06-23 00:25:54
可惜沒(méi)如果_
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3樓2021-06-23 11:16:44
paramecium86
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5樓2021-06-23 18:54:40
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