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标题: 大体系频率优化几何优化报错 [打印本页]

作者
Author: hushpuppy 时间: 6 hour ago
标题: 大体系频率优化几何优化报错
老师好，我在优化一个大分子体系324个原子CHON
几何优化选择的
# opt b3lyp/6-31g(d) geom=connectivity
这一步成功了选择了结果文件做频率优化
# opt freq=noraman b3lyp/6-31g(d) nosymm scf=(xqc,maxcycle=512,diis,novaracc)
算了很久之后2070报错。尝试过opt+fre一起计算也是报错，所有计算分配了64核，192G内存,一个月了老师求助
Rotational constants (GHZ):          0.0046070          0.0037118          0.0024052
Standard basis: 6-31G(d) (6D, 7F)
  3218 basis functions,  6040 primitive gaussians,  3218 cartesian basis functions
695 alpha electrons    695 beta electrons
   nuclear repulsion energy    57021.8977340343 Hartrees.
NAtoms=  322 NActive=  322 NUniq=  322 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
One-electron integrals computed using PRISM.
NBasis=  3218 RedAO= T EigKep=  1.66D-04  NBF=  3218
NBsUse=  3218 1.00D-06 EigRej= -1.00D+00 NBFU=  3218
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
Harris functional with IExCor=  402 and IRadAn=    5 diagonalized for initial guess.
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=       5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
FoFCou: FMM=F IPFlag=          0 FMFlag=    100000 FMFlg1=       2001
      NFxFlg=          0 DoJE=T BraDBF=F KetDBF=T FulRan=T
      wScrn=  0.000000 ICntrl=    500 IOpCl=  0 I1Cent= 200000004 NGrid=          0
      NMat0= 1 NMatS0=    1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
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.
SCF Done:  E(RB3LYP) =  -9063.42863172    A.U. after 16 cycles
         NFock= 16  Conv=0.14D-08    -V/T= 2.0092
QCSCF skips out because SCF is already converged.
DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
Range of M.O.s used for correlation:    1  3218
NBasis=  3218 NAE= 695 NBE= 695 NFC=    0 NFV=    0
NROrb= 3218 NOA= 695 NOB= 695 NVA=  2523 NVB=  2523

**** Warning!!: The largest alpha MO coefficient is  0.10112440D+02

**** Warning!!: The smallest alpha delta epsilon is  0.98558220D-01

PrsmSu:  requested number of processors reduced to: 5 ShMem 1 Linda.
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00

作者
Author: iamjjLin 时间: 4 hour ago
你第一步几何优化不是成功了吗？第二步算频率为啥还要再加opt呢？你方法和基组也没换啊。
还加了这么多奇奇怪怪的关键词......

作者
Author: hushpuppy 时间: 3 hour ago

iamjjLin 发表于 2026-5-15 13:22
你第一步几何优化不是成功了吗？第二步算频率为啥还要再加opt呢？你方法和基组也没换啊。
还加了这么多奇 ...

老师我是分布计算的，我想要频率谱图。方法和基组保持了DFT 6-31gd，困了我一个月了第二步如果去掉OPT也会报错2070，所以我尝试了一下组合在一起继续计算还是不行

作者
Author: 陈AG 时间: 3 hour ago

hushpuppy 发表于 2026-5-15 14:28
老师我是分布计算的，我想要频率谱图。方法和基组保持了DFT 6-31gd，困了我一个月了第二步如果去掉OPT ...

怎么采用第一步结果的，guess=read geom=check吗

作者
Author: iamjjLin 时间: 3 hour ago

hushpuppy 发表于 2026-5-15 14:28
老师我是分布计算的，我想要频率谱图。方法和基组保持了DFT 6-31gd，困了我一个月了第二步如果去掉OPT ...

请把完整报错信息贴出来

作者
Author: hushpuppy 时间: 2 hour ago

陈AG 发表于 2026-5-15 14:32
怎么采用第一步结果的，guess=read geom=check吗

老师我是手动操作选取opt计算结果的chk文件最后一个结构，重新粘贴到新的文件里计算的fre，现听取您的宝贵建议选择您推荐的方式重新计算中十分感谢！
%oldchk=D:pre1\optok\molecular.chk
%nprocshared=64
%mem=192GB
%chk=D:predict\TitleCard.chk
# freq b3lyp/6-31g(d) geom=check guess=read nosymm

TitleCard

0 1

作者
Author: hushpuppy 时间: 2 hour ago
老师好这个是optfre一起算的报错信息（上传太大所以在这里粘贴望见谅）  附件是单独fre计算的报错结果和optfre一起计算的输入文件由于上传限制删除部分
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Cite this work as:
Gaussian 16, Revision A.03,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,
G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
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T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
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K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.

******************************************
Gaussian 16:  EM64W-G16RevA.03 17-Dec-2016
            14-May-2026
******************************************
%mem=192GB
%nprocshared=64
Will use up to 64 processors via shared memory.
%chk=D:\LR\HL\pre1\4\TitleCard.chk
---------------------------------------------------------------
# opt freq=noraman b3lyp/6-31g(d) nosymm scf=(xqc,maxcycle=512)
---------------------------------------------------------------
1/18=20,19=15,26=3,38=1/1,3;
2/9=110,12=2,15=1,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3;
4//1;
5/5=2,7=512,8=3,13=1,38=5/2,8;
6/7=2,8=2,9=2,10=2,28=1/1;
7/30=1/1,2,3,16;
1/18=20,19=15,26=3/3(2);
2/9=110,15=1/2;
99//99;
2/9=110,15=1/2;
3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,7=512,8=3,13=1,38=5/2,8;
7/30=1/1,2,3,16;
1/18=20,19=15,26=3/3(-5);
2/9=110,15=1/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
---------
TitleCard
---------
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
C                   -7.44479 9.14326 0.06237
C                   -8.10149 10.01428 0.93618
C                   -8.76948 9.43617 2.02121
N                   -8.8225 8.12101 2.26111
C                   -8.19558 7.3132 1.40388
C                   -7.48042 7.76265 0.28223
C                   -5.27898 0.13125  -2.72897
C                   -4.46924  -0.93286  -2.4155
C                   -5.08829  -2.21648  -2.32499
C                   -4.29474  -3.37124  -2.09503
C                   -4.8306 -4.63218  -2.04658
C                   -6.24837  -4.82393  -2.20945
C                   -7.00163  -3.6989 -2.57974
C
300       1          0       3.368370 11.121372 0.956070
301       1          0       7.657303 9.518521 2.069340
302       1          0       4.286214 5.283123 -0.058422
303       1          0       7.935501 5.305720 -0.622849
304       1          0       8.141479 1.390040 3.714661
305       1          0       9.350342 2.507193 4.290966
306       1          0    10.185236 0.118050 3.885487
307       1          0    11.133084 1.360295 3.062218
308       1          0       8.852613 -0.207511 1.753565
309       1          0       9.540181 0.841976 -0.318918
310       1          0    10.975406 1.523066 0.409673
311       1          0    11.272666 -2.627065 2.116595
312       1          0       9.019550 3.817673 -1.949419
313       1          0       8.119421 5.178374 4.033854
314       1          0    10.668091 8.247644 2.752011
315       1          0       5.452522 11.909503 1.461862
316       1          0       2.988648 5.755629 2.032675
317       1          0       2.249477 6.069483 0.454190
318       1          0       1.631353 6.842058 1.906570
319       1          0    -1.332356 8.046277 3.667847
320       1          0       2.451551 7.459068 -3.492971
321       7          0    -3.971638 -3.600089 2.572600
322       1          0    -3.483704 -3.086797 1.853916
---------------------------------------------------------------------
Rotational constants (GHZ):          0.0046071          0.0037118          0.0024052
Standard basis: 6-31G(d) (6D, 7F)
  3218 basis functions,  6040 primitive gaussians,  3218 cartesian basis functions
695 alpha electrons    695 beta electrons
   nuclear repulsion energy    57022.0331592135 Hartrees.
NAtoms=  322 NActive=  322 NUniq=  322 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
One-electron integrals computed using PRISM.
NBasis=  3218 RedAO= T EigKep=  1.66D-04  NBF=  3218
NBsUse=  3218 1.00D-06 EigRej= -1.00D+00 NBFU=  3218
Initial guess from the checkpoint file:  "D:\LR\HL\pre1\4\TitleCard.chk"
B after Tr=    0.000000 0.000000 0.000000
      Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
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.
SCF Done:  E(RB3LYP) =  -9063.42863171    A.U. after 1 cycles
         NFock=  1  Conv=0.18D-09    -V/T= 2.0092
QCSCF skips out because SCF is already converged.
DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
Range of M.O.s used for correlation:    1  3218
NBasis=  3218 NAE= 695 NBE= 695 NFC=    0 NFV=    0
NROrb= 3218 NOA= 695 NOB= 695 NVA=  2523 NVB=  2523

**** Warning!!: The largest alpha MO coefficient is  0.10112428D+02

**** Warning!!: The smallest alpha delta epsilon is  0.98558757D-01

PrsmSu:  requested number of processors reduced to: 5 ShMem 1 Linda.
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00

作者
Author: Monsoon 时间: 1 hour ago
B3LYP的话建议加DFT-D3矫正DFT-D色散校正的使用，另外建议在#后+P来监测详细的信息
另外你这个文件地址，不会用的是win版吧......10核以上甭用Windows版

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