简单量子化学问题答疑专帖

sobereva

小黑匣 发表于 2022-12-7 11:24
计算氯酚分子转化为一个苯氧自由基和一个氢自由基的键解离能时，先对两个自由基片段基于B3LYP/6-31G*进行了 ...

当前结构完全莫名其妙
算键解离能绝对不是把要断的键拉得特别长然后算能量
整个分子和每个片段的焓要分别算

小黑匣

好的明白了老师，那我把两个自由基分开计算焓然后相加。

PengyueJin

高斯对分子进行opt+freq 时，每次提交的任务会在30min-3h之内自行中断原始输入文件
%chk=M.chk
%mem=20000MB
%nprocshared=20
# opt freq b3lyp/6-31g(d) empiricaldispersion=gd3bj
已做尝试
1重新绘制分子
2 修改输入文件，推测分子对称性过高，增加对称性破缺 # opt freq b3lyp/6-31g(d) symm=loose empiricaldispersion=gd3bj  计算中断
3 修改输入文件，将内坐标改为笛卡尔坐标， # Opt=Cartesian freq b3lyp/6-31g(d) empiricaldispersion=gd3bj  计算中断
4 修改输入文件，改变计算方法# Opt=GDIIS freq b3lyp/6-31g(d) empiricaldispersion=gd3bj  计算中断
附上4的部分输出文件
Entering Gaussian System, Link 0=g16
Input=M.com
Output=M.log
Initial command:
/home/wwh/g16/l1.exe "/home/wwh/jpy/Gau-32146.inp" -scrdir="/home/wwh/jpy/"
Entering Link 1 = /home/wwh/g16/l1.exe PID=     32148.



******************************************
Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                 7-Dec-2022
******************************************
%chk=M.chk
%mem=20000MB
%nprocshared=20
Will use up to   20 processors via shared memory.
---------------------------------------------------------
# opt=GDIIS freq b3lyp/6-31g(d) empiricaldispersion=gd3bj
---------------------------------------------------------

Warning!  Use of Opt=GDIIS is deprecated since it is seldom a good choice.

1/18=20,19=11,26=3,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/18=20,19=11,26=3/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/18=20,19=11,26=3/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
-------------------



GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.

Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04
Number of steps in this run=    482 maximum allowed number of steps=    516.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Stoichiometry    C42H40N4
Framework group  C1[X(C42H40N4)]
Deg. of freedom   252
Full point group                 C1      NOp   1
Largest Abelian subgroup         C1      NOp   1
Largest concise Abelian subgroup C1      NOp   1
                       
Rotational constants (GHZ):           0.0646433           0.0540137           0.0315762
Standard basis: 6-31G(d) (6D, 7F)
There are   770 symmetry adapted cartesian basis functions of A   symmetry.
There are   770 symmetry adapted basis functions of A   symmetry.
   770 basis functions,  1448 primitive gaussians,   770 cartesian basis functions
   160 alpha electrons      160 beta electrons
       nuclear repulsion energy      5215.9937704488 Hartrees.
NAtoms=   86 NActive=   86 NUniq=   86 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.
Nuclear repulsion after empirical dispersion term =     5215.7712949277 Hartrees.
One-electron integrals computed using PRISM.
NBasis=   770 RedAO= T EigKep=  3.74D-04  NBF=   770
NBsUse=   770 1.00D-06 EigRej= -1.00D+00 NBFU=   770
ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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
Petite list 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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
SCF Done:  E(RB3LYP) =  -1843.66986169     A.U. after   14 cycles
            NFock= 14  Conv=0.74D-08     -V/T= 2.0093

**********************************************************************

            Population analysis using the SCF density.

**********************************************************************

Electronic spatial extent (au):  <R**2>=          32690.5852
Charge=             -0.0000 electrons
Dipole moment (field-independent basis, Debye):
    X=              0.1152    Y=              0.7796    Z=              1.1335  Tot=              1.3806
Quadrupole moment (field-independent basis, Debye-Ang):
   XX=           -256.8059   YY=           -255.3647   ZZ=           -260.0253
   XY=             12.7513   XZ=              4.8420   YZ=              1.7502
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              0.5927   YY=              2.0339   ZZ=             -2.6266
   XY=             12.7513   XZ=              4.8420   YZ=              1.7502
Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -20.9203  YYY=              6.2111  ZZZ=              9.4335  XYY=            -29.7027
  XXY=             42.4979  XXZ=             25.1053  XZZ=             16.9622  YZZ=             -0.0868
  YYZ=             51.5243  XYZ=            -57.9295
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX=         -22174.0321 YYYY=         -19080.5305 ZZZZ=          -1896.2763 XXXY=            526.1966
XXXZ=            149.8071 YYYX=            227.3149 YYYZ=            -91.8599 ZZZX=             48.2115
ZZZY=            -52.0220 XXYY=          -7294.6149 XXZZ=          -4257.8104 YYZZ=          -3426.2013
XXYZ=             81.8772 YYXZ=           -130.0446 ZZXY=            -83.1552
N-N= 5.215771294928D+03 E-N=-1.470363310089D+04  KE= 1.826610740861D+03
Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.

Quadratic step=7.373D+00 exceeds max=3.000D-01 adjusted using Lamda=-5.066D-01.
Angle between NR and scaled steps=  57.10 degrees.
Angle between quadratic step and forces=  10.33 degrees.
Linear search not attempted -- option 19 set.
Iteration  1 RMS(Cart)=  0.11529539 RMS(Int)=  0.00145900
Iteration  2 RMS(Cart)=  0.00325323 RMS(Int)=  0.00017906
Iteration  3 RMS(Cart)=  0.00000678 RMS(Int)=  0.00017905
Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00017905

Rotational constants (GHZ):           0.0623799           0.0544961           0.0311471
Standard basis: 6-31G(d) (6D, 7F)
There are   770 symmetry adapted cartesian basis functions of A   symmetry.
There are   770 symmetry adapted basis functions of A   symmetry.
   770 basis functions,  1448 primitive gaussians,   770 cartesian basis functions
   160 alpha electrons      160 beta electrons
       nuclear repulsion energy      5188.0788737651 Hartrees.
NAtoms=   86 NActive=   86 NUniq=   86 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.
Nuclear repulsion after empirical dispersion term =     5187.8586120963 Hartrees.
One-electron integrals computed using PRISM.
NBasis=   770 RedAO= T EigKep=  3.70D-04  NBF=   770
NBsUse=   770 1.00D-06 EigRej= -1.00D+00 NBFU=   770
Initial guess from the checkpoint file:  "M.chk"
B after Tr=     0.000000   -0.000000    0.000000
         Rot=    0.996671    0.002443    0.001020    0.081486 Ang=   9.35 deg.
ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 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.
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
SCF Done:  E(RB3LYP) =  -1843.70980032     A.U. after   12 cycles
            NFock= 12  Conv=0.85D-08     -V/T= 2.0097
Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
Cartesian Forces:  Max     0.035073128 RMS     0.008405791

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal  Forces:  Max     0.016933283 RMS     0.004441256
Search for a local minimum.
Step number   2 out of a maximum of  482
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Swapping is turned off.
Update second derivatives using D2CorX and points    1    2
DE= -3.99D-02 DEPred=-5.30D-02 R= 7.54D-01
TightC=F SS=  1.41D+00  RLast= 3.00D-01 DXNew= 5.0454D-01 9.0011D-01
Trust test= 7.54D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01
ITU=  1  0
   
DIIS coeff's:      1.57862     -0.57862
Cosine:  1.000 >  0.970
Length:  1.000
GDIIS step was calculated using  2 of the last  2 vectors.
Maximum step size (   0.505) exceeded in Quadratic search.
    -- Step size scaled by   0.893
Iteration  1 RMS(Cart)=  0.26755597 RMS(Int)=  0.05462193
Iteration  2 RMS(Cart)=  0.19731369 RMS(Int)=  0.01577800
Iteration  3 RMS(Cart)=  0.06433347 RMS(Int)=  0.00400649
Iteration  4 RMS(Cart)=  0.00267730 RMS(Int)=  0.00389909
Iteration  5 RMS(Cart)=  0.00001919 RMS(Int)=  0.00389909
Iteration  6 RMS(Cart)=  0.00000043 RMS(Int)=  0.00389909

         Item               Value     Threshold  Converged?
Maximum Force            0.016933     0.000450     NO
RMS     Force            0.004441     0.000300     NO
Maximum Displacement     2.691223     0.001800     NO
RMS     Displacement     0.441809     0.001200     NO
Predicted change in Energy=-5.924441D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Stoichiometry    C42H40N4
Framework group  C1[X(C42H40N4)]
Deg. of freedom   252
Full point group                 C1      NOp   1
Largest Abelian subgroup         C1      NOp   1
Largest concise Abelian subgroup C1      NOp   1
                       
Rotational constants (GHZ):           0.0600091           0.0557330           0.0314234
Standard basis: 6-31G(d) (6D, 7F)
There are   770 symmetry adapted cartesian basis functions of A   symmetry.
There are   770 symmetry adapted basis functions of A   symmetry.
   770 basis functions,  1448 primitive gaussians,   770 cartesian basis functions
   160 alpha electrons      160 beta electrons
       nuclear repulsion energy      5164.8642241148 Hartrees.
NAtoms=   86 NActive=   86 NUniq=   86 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.
Nuclear repulsion after empirical dispersion term =     5164.6489152026 Hartrees.
One-electron integrals computed using PRISM.
NBasis=   770 RedAO= T EigKep=  3.78D-04  NBF=   770
NBsUse=   770 1.00D-06 EigRej= -1.00D+00 NBFU=   770
Initial guess from the checkpoint file:  "M.chk"
B after Tr=    -0.000000    0.000000    0.000000
         Rot=    0.874916    0.005667   -0.003155    0.484230 Ang=  57.93 deg.
ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 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.
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
SCF Done:  E(RB3LYP) =  -1843.71931274     A.U. after   15 cycles
            NFock= 15  Conv=0.85D-08     -V/T= 2.0099
Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****

Cartesian Forces:  Max     0.022098469 RMS     0.005069109

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal  Forces:  Max     0.051363663 RMS     0.007210885
Search for a local minimum.
Step number   3 out of a maximum of  482
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Swapping is turned off.
Update second derivatives using D2CorX and points    2    3
DE= -9.51D-03 DEPred=-5.92D-02 R= 1.61D-01
Trust test= 1.61D-01 RLast= 2.52D+00 DXMaxT set to 5.05D-01
ITU=  0  1  0
  
DIIS coeff's:      0.51786      1.54873     -1.06660
Cosine:  0.984 >  0.840
Length:  0.877
GDIIS step was calculated using  3 of the last  3 vectors.
Maximum step size (   0.505) exceeded in Quadratic search.
    -- Step size scaled by   0.747
Iteration  1 RMS(Cart)=  0.26589040 RMS(Int)=  0.06220017
Iteration  2 RMS(Cart)=  0.14264161 RMS(Int)=  0.03005785
Iteration  3 RMS(Cart)=  0.08464143 RMS(Int)=  0.00692374
Iteration  4 RMS(Cart)=  0.02486161 RMS(Int)=  0.00322480
Iteration  5 RMS(Cart)=  0.00054719 RMS(Int)=  0.00322060
Iteration  6 RMS(Cart)=  0.00000879 RMS(Int)=  0.00322060
Iteration  7 RMS(Cart)=  0.00000020 RMS(Int)=  0.00322060

         Item               Value     Threshold  Converged?
Maximum Force            0.051364     0.000450     NO
RMS     Force            0.007211     0.000300     NO
Maximum Displacement     2.463131     0.001800     NO
RMS     Displacement     0.448612     0.001200     NO
Predicted change in Energy=-8.027861D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Stoichiometry    C42H40N4
Framework group  C1[X(C42H40N4)]
Deg. of freedom   252
Full point group                 C1      NOp   1
Largest Abelian subgroup         C1      NOp   1
Largest concise Abelian subgroup C1      NOp   1

Rotational constants (GHZ):           0.0639418           0.0549826           0.0325557
Standard basis: 6-31G(d) (6D, 7F)
There are   770 symmetry adapted cartesian basis functions of A   symmetry.
There are   770 symmetry adapted basis functions of A   symmetry.
   770 basis functions,  1448 primitive gaussians,   770 cartesian basis functions
   160 alpha electrons      160 beta electrons
       nuclear repulsion energy      5205.0707398273 Hartrees.
NAtoms=   86 NActive=   86 NUniq=   86 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.
Nuclear repulsion after empirical dispersion term =     5204.8553434039 Hartrees.
One-electron integrals computed using PRISM.
NBasis=   770 RedAO= T EigKep=  3.93D-04  NBF=   770
NBsUse=   770 1.00D-06 EigRej= -1.00D+00 NBFU=   770
Initial guess from the checkpoint file:  "M.chk"
B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    0.996426    0.004590   -0.004529    0.084226 Ang=   9.69 deg.
ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 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.
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
SCF Done:  E(RB3LYP) =  -1843.72179907     A.U. after   15 cycles
            NFock= 15  Conv=0.71D-08     -V/T= 2.0096
Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------

Cartesian Forces:  Max     0.014573507 RMS     0.004863490

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal  Forces:  Max     0.035124211 RMS     0.005710153
Search for a local minimum.
Step number   4 out of a maximum of  482
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Swapping is turned off.
Update second derivatives using D2CorX and points    3    4
DE= -2.49D-03 DEPred=-8.03D-02 R= 3.10D-02
Trust test= 3.10D-02 RLast= 2.42D+00 DXMaxT set to 2.52D-01
ITU= -1  0  1  0
  
         Item               Value     Threshold  Converged?
Maximum Force            0.035124     0.000450     NO
RMS     Force            0.005710     0.000300     NO
Maximum Displacement     1.451544     0.001800     NO
RMS     Displacement     0.341955     0.001200     NO
Predicted change in Energy=-4.035194D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Stoichiometry    C42H40N4
Framework group  C1[X(C42H40N4)]
Deg. of freedom   252
Full point group                 C1      NOp   1
Largest Abelian subgroup         C1      NOp   1
Largest concise Abelian subgroup C1      NOp   1
                     
Rotational constants (GHZ):           0.0621174           0.0553716           0.0322692
Standard basis: 6-31G(d) (6D, 7F)
There are   770 symmetry adapted cartesian basis functions of A   symmetry.
There are   770 symmetry adapted basis functions of A   symmetry.
   770 basis functions,  1448 primitive gaussians,   770 cartesian basis functions
   160 alpha electrons      160 beta electrons
       nuclear repulsion energy      5189.0776279504 Hartrees.
NAtoms=   86 NActive=   86 NUniq=   86 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.
Nuclear repulsion after empirical dispersion term =     5188.8625441108 Hartrees.
One-electron integrals computed using PRISM.
NBasis=   770 RedAO= T EigKep=  3.80D-04  NBF=   770
NBsUse=   770 1.00D-06 EigRej= -1.00D+00 NBFU=   770
Initial guess from the checkpoint file:  "M.chk"
B after Tr=     0.000000    0.000000   -0.000000
         Rot=    0.960465   -0.003951    0.002332   -0.278363 Ang= -32.33 deg.
ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 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.
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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
SCF Done:  E(RB3LYP) =  -1843.75747218     A.U. after   14 cycles
            NFock= 14  Conv=0.74D-08     -V/T= 2.0098
Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****

Cartesian Forces:  Max     0.010715616 RMS     0.002660143

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal  Forces:  Max     0.010908922 RMS     0.002121964
Search for a local minimum.
Step number   5 out of a maximum of  482
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Swapping is turned off.
Update second derivatives using D2CorX and points    4    5
DE= -3.57D-02 DEPred=-4.04D-02 R= 8.84D-01
TightC=F SS=  1.41D+00  RLast= 1.51D+00 DXNew= 4.2426D-01 4.5364D+00
Trust test= 8.84D-01 RLast= 1.51D+00 DXMaxT set to 4.24D-01
ITU=  1 -1  0  1  0

DIIS coeff's:      0.79613     -0.11041      0.08955      0.49007     -0.26534
Cosine:  0.964 >  0.670
Length:  0.708
GDIIS step was calculated using  5 of the last  5 vectors.

Gzh_NJ

我遇到过类似情况，通过多给点内存解决了

xiayu1985

寻找反应机理时，没有加溶剂化效应时前后的中间体结构（相邻过渡态结构优化所得）可以前后衔接一致（结构重叠，能量值前五位一致）。添加溶剂化效应(scrf(SMD,solvent=anisole)后，计算出来的过渡态结构通过irc计算优化中间体结构，发现前后两个过渡态结构优化得到的中间体结构很相似，能量总是在小数点后第5、6位总是不一样。总共找到好几个相似的过渡态结构（这些过渡态从结构变化上看应该是前后相邻的），但是由若干个相邻的过渡态计算出的中间体结构依然无法达到能量值第五位一样，结构也是相近但不能完全重叠。求大神解救。

wzkchem5

xiayu1985 发表于 2022-12-7 16:12
寻找反应机理时，没有加溶剂化效应时前后的中间体结构（相邻过渡态结构优化所得）可以前后衔接一致（结构重 ...

把结构优化收敛限设严再试

sobereva

PengyueJin 发表于 2022-12-7 21:00
高斯对分子进行opt+freq 时，每次提交的任务会在30min-3h之内自行中断原始输入文件
%chk=M.chk
%mem=2000 ...

老生常谈问题

Q：Gaussian任务没有报错，但是却停了怎么办？
A：有以下可能原因
1 巧合。尝试重算，或者尝试其它也能达到类似目的的关键词
2 Gaussian的bug。尝试其它版本或其它平台的Gaussian
3 当前Gaussian版本和运行环境有兼容性问题。尝试其它版本或其它平台的Gaussian。对于Linux尝试装其它版本或其它发行版Linux再试，对于Windows把各种安全防护程序都关掉再试。也尝试指定不同的核数和内存使用量再试。或者换成其它机子
4 任务被bad people杀了。重算，并找管理员告状

LANGRENLI

各位老师好，我在做一个反应的过渡态结构时，IRC的曲线比较奇怪，但是优化过后的产物和反应物都符合预期，想求助一下老师们这个IRC曲线正常吗？过渡态结构能不能使用？

过渡态计算参数
# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g（d，p）
scrf=(solvent=chlorobenzene,smd) geom=connectivity int=ultrafine
temperature=623.15


IRC计算参数
# irc=(maxpoints=100,calcfc,lqa,stepsize=5) rb3lyp/6-31g（d，p）
scrf=(solvent=chlorobenzene,smd) geom=(connectivity)
int=ultrafine temperature=623.15

yyf

老师您好，请问一下gmx可以添加反应力场吗，还是说用反应力场更应该用lammps，谢谢老师！

PengyueJin

sobereva 发表于 2022-12-8 05:15
老生常谈问题

Q：Gaussian任务没有报错，但是却停了怎么办？

好的，老师，我先逐步尝试一下，看能不能解决

PengyueJin

Gzh_NJ 发表于 2022-12-7 21:32
我遇到过类似情况，通过多给点内存解决了

我多分配了内存，问题解决了，感谢您

qwqw502

wzkchem5 发表于 2022-12-1 20:40
电子数是总体系电子数。你说的方法虽然原则上正确，但是不完整，因为不知道需要试多少个自旋多重度才能试 ...

老师，非常感谢您之前的指导。在您的提醒下，进行了几天的学习和查找文献，对配体场理论感到有些不解。首先配体场理论主要是根据晶体场理论的中所说的d轨道电子的排布，根据判断配合物的性质，然后判断是高自旋或低自旋。所以根据老师您说的2个fe2+的配合物，作为弱场配体不改变轨道的电子排布，所以fe2+中的4个单电子，考虑到两个fe2+的电子方向，可能是4+4+1=9或4-4+1=1，是这样没错吗？
然后透过配体场理论，还有对一些配物体化合物的研究，发现在配体中都是孤对电子占据空轨道而导致的电子偏移，但氧离子与fe3+的结合是离子键，那是需要怎么去考虑这个fe2o3分子呢，我考虑到是不是应该根据他的离子键的连接方式，然后所连接的键，所占据的轨道将单电子填满，于是每fe3+有单成键就少一个单电子是吗？然后这些成键方式可能需要根据文献中的电子排布去分析了。
并且您之前说让我去学习配体场理论，但是感觉配体场理论根据的是孤对电子占据空轨道的电子情况下的分析，那么对于fe2o3的离子键连接，也是有帮助的吗，这一部分实在有点难以理解
谢谢老师的帮助

chands

LANGRENLI 发表于 2022-12-8 11:51
各位老师好，我在做一个反应的过渡态结构时，IRC的曲线比较奇怪，但是优化过后的产物和反应物都符合预期， ...

我假定你的体系是闭壳层的，那么rb3lyp=b3lyp。这个IRC哪里怪了？

吴双

sobereva 发表于 2022-12-4 01:10
结合自由能

好的 谢谢社长

LANGRENLI

chands 发表于 2022-12-8 13:50
我假定你的体系是闭壳层的，那么rb3lyp=b3lyp。这个IRC哪里怪了？

老师您好，我想问下那个曲线能量一边降不下去是正常的吗？可以反应吗？