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标题: Gaussian优化两个有机分子的界面结构报错 [打印本页]

作者
Author: 待王派我来巡山 时间: 2024-5-6 19:27
标题: Gaussian优化两个有机分子的界面结构报错
各位老师好，我想学习如何用高斯对有机材料的电子供体/受体对，进行优化以及分析，就像这两篇文献的工作，计算分子之间的距离和电荷分布。但是我直接用高斯进行优化之后报错（log文件太大了上传不了），请问是有哪些错误，该如何解决，谢谢！

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Rotational constants (GHZ):          0.0048215          0.0023401          0.0021890
Leave Link  202 at Mon May  6 02:07:57 2024, MaxMem=  1073741824 cpu:             0.4 elap:             0.0
(Enter /export/home/zhangwl/g16/l301.exe)
Standard basis: 6-31G(d,p) (6D, 7F)
Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
There are  3587 symmetry adapted cartesian basis functions of A symmetry.
There are  3587 symmetry adapted basis functions of A symmetry.
  3587 basis functions,  6528 primitive gaussians,  3587 cartesian basis functions
707 alpha electrons    707 beta electrons
   nuclear repulsion energy    53995.4603216682 Hartrees.
IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000
ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000
IRadAn=    4 IRanWt=    -1 IRanGd=          0 ICorTp=0 IEmpDi=  4
NAtoms=  345 NActive=  345 NUniq=  345 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 on.
Leave Link  301 at Mon May  6 02:07:57 2024, MaxMem=  1073741824 cpu:             2.2 elap:             0.1
(Enter /export/home/zhangwl/g16/l302.exe)
NPDir=0 NMtPBC=    1 NCelOv=    1 NCel=    1 NClECP=    1 NCelD=    1
      NCelK=    1 NCelE2=    1 NClLst=    1 CellRange=    0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis=  3587 RedAO= T EigKep=  1.71D-04  NBF=  3587
NBsUse=  3587 1.00D-06 EigRej= -1.00D+00 NBFU=  3587
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn=          4 IRanWt=       -1 IRanGd=          0 AccXCQ= 1.00D-10.
Generated NRdTot=    0 NPtTot=          0 NUsed=          0 NTot=       32
NSgBfM=  1382  1339  1374  1377  1382 MxSgAt= 345 MxSgA2= 224.
Leave Link  302 at Mon May  6 02:09:03 2024, MaxMem=  1073741824 cpu:          2619.0 elap:             65.5
(Enter /export/home/zhangwl/g16/l303.exe)
DipDrv:  MaxL=1.
Leave Link  303 at Mon May  6 02:09:04 2024, MaxMem=  1073741824 cpu:             43.5 elap:             1.2
(Enter /export/home/zhangwl/g16/l401.exe)
Initial guess from the checkpoint file:  "reY6-PBDB-TF.chk"
B after Tr=    0.000000 0.000000 0.000000
      Rot= 0.998959 0.044863 0.007214 0.003956 Ang= 5.23 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Generating alternative initial guess.
ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn=       1 AccDes= 0.00D+00
Harris functional with IExCor=  402 and IRadAn=    1 diagonalized for initial guess.
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=       1 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
Petite list used in FoFCou.
Harris En= -12329.2151046794
Leave Link  401 at Mon May  6 02:09:57 2024, MaxMem=  1073741824 cpu:          2134.0 elap:             53.4
(Enter /export/home/zhangwl/g16/l502.exe)
Integral symmetry usage will be decided dynamically.
Closed shell SCF:
Using DIIS extrapolation, IDIIS=  1040.
NGot=  1073741824 LenX=  1047828001 LenY=  1034957845
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.
Fock matrices will be formed incrementally for  20 cycles.
Integral accuracy reduced to 1.0D-05 until final iterations.

Cycle 1  Pass 0  IDiag  1:
FoFJK:  IHMeth= 1 ICntrl=    0 DoSepK=F KAlg= 0 I1Cent=          0 FoldK=F
IRaf= 190000000 NMat=    1 IRICut=    1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
FoFCou: FMM=T IPFlag=          0 FMFlag=    100000 FMFlg1=       2001
      NFxFlg=          0 DoJE=F BraDBF=F KetDBF=F FulRan=T
      wScrn=  0.000000 ICntrl=       0 IOpCl=  0 I1Cent=          0 NGrid=          0
      NMat0= 1 NMatS0=    1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
FMM levels:  10  Number of levels for PrismC: 9
Quad4:  NSigBf=  2512 but NBsAll=  2410.
NBsAll too small in numerical quadrature.
Error termination via Lnk1e in /export/home/zhangwl/g16/l502.exe at Mon May  6 02:10:07 2024.
Job cpu time:    5 days 11 hours 15 minutes 25.7 seconds.
Elapsed time:    0 days  3 hours 18 minutes 29.2 seconds.
File lengths (MBytes):  RWF= 7859 Int=    0 D2E=    0 Chk= 922 Scr=    1

作者
Author: sobereva 时间: 2024-5-8 06:58
算这种体系不带色散校正就用B3LYP毫无意义
好好看
谈谈量子化学研究中什么时候用B3LYP泛函优化几何结构是适当的
http://sobereva.com/557（http://bbs.keinsci.com/thread-17899-1-1.html）
没事甭自己写int=(fine,acc2e=10)
内存甭给得超级抠门，仔细看
Gaussian的安装方法及运行时的相关问题
http://sobereva.com/439（http://bbs.keinsci.com/thread-10814-1-1.html）

作者
Author: 待王派我来巡山 时间: 2024-5-13 09:50

sobereva 发表于 2024-5-8 06:58
算这种体系不带色散校正就用B3LYP毫无意义
好好看
谈谈量子化学研究中什么时候用B3LYP泛函优化几何结构是 ...

感谢sob老师！！把输入文件修改成
%chk=D3Y6-PBDB-TF.chk
%mem=80GB
%nprocshared=40
#p opt b3lyp/6-31g(d,p) EmpiricalDispersion=GD3BJ
之后可以得到Normal termination了！

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