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标题: gaussian做单点计算用stable=opt时出现Operation on file out of range [打印本页]

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Author: shenzp 时间: 2022-10-16 21:44
标题: gaussian做单点计算用stable=opt时出现Operation on file out of range
本帖最后由 shenzp 于 2022-10-16 22:16 编辑

老师您好！我把结构优化后、又在ccsd(t)/x2c-tzvpall下SCF收敛的波函数作为初猜，在相同的理论水平下用stable=opt检验波函数稳定性，在提示波函数不稳定之后出现了报错“Operation on file out of range”以及“Error termination in NtrErr: NtrErr Called from FileIO.”。查看了“Gaussian 常见报错及解决方法；新手求助报错时的注意事项”（http://bbs.keinsci.com/thread-4829-1-1.html）关于“Error termination in NtrErr: NtrErr Called from FileIO.”部分的解答后对其中讲到的问题（路径、自旋多重度的设置等）都进行了检查，没有发现问题，相关的帖子也没有找到类似的，一直都找不到原因，所以希望老师能解答。谢谢！

输入文件：
#p ccsd(t)/gen int=dkhso scf=(novaracc,noincfock) guess=read stable=opt

2CeB

0 2
Ce                0.00000000 0.00000000 0.16777300
B                0.00000000 0.00000000 -1.94616800

【基组定义】

输出文件SCF收敛后的部分：
Orbital symmetries:
Alpha Orbitals:
   Occupied  (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
               (PI) (DLTA) (DLTA) (PI) (SG) (SG) (PI) (PI) (SG)
               (?A) (?A) (?A) (PI) (PI) (SG) (SG) (PI) (PI) (?B)
               (SG) (PI) (PI)
   Virtual (?C) (PI) (?C) (?C) (?C) (PI) (?C) (SG) (PI) (PI)
               (?C) (?C) (?C) (PI) (PI) (?D) (?D) (?D) (?B) (?D)
               (?B) (?B) (PI) (PI) (SG) (?D) (?B) (?D) (?D) (?B)
               (PI) (PI) (?D) (PI) (PI) (SG) (?E) (?E) (PI) (PI)
               (?E) (?E) (?E) (?F) (?F) (?E) (?E) (?F) (?F) (?E)
               (?E) (?E) (SG) (PI) (PI) (?B) (?G) (?G) (?B) (PI)
               (PI) (?G) (SG) (PI) (PI) (DLTA) (DLTA)
Beta  Orbitals:
   Occupied  (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (?A)
               (PI) (PI) (?A) (?A) (SG) (SG) (PI) (PI) (SG) (?B)
               (PI) (PI) (?B) (?B) (SG) (SG) (PI) (PI) (?C) (?C)
               (?C)
   Virtual (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (SG)
               (?C) (?C) (?C) (?C) (?C) (?C) (?D) (?D) (?D) (?D)
               (?D) (?D) (?D) (SG) (PI) (PI) (SG) (DLTA) (DLTA)
               (?D) (?D) (?D) (?D) (SG) (?D) (?D) (?E) (?E) (?E)
               (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (?F) (?F)
               (PHI) (PHI) (SG) (DLTA) (DLTA) (SG) (PI) (PI)
               (?G) (DLTA) (DLTA) (?G) (?G) (?G) (SG) (?H) (PI)
               (PI) (?H) (?H)
Unable to determine electronic state:  an orbital has unidentified symmetry.
Alpha  occ. eigenvalues -- **********-243.07946-217.46573-217.45936-217.45850
Alpha  occ. eigenvalues --  -54.00778 -45.69270 -45.66776 -45.66582 -33.83331
Alpha  occ. eigenvalues --  -33.82789 -33.82700 -33.82621 -33.82558 -11.62400
Alpha  occ. eigenvalues -- -8.81379  -8.79657  -8.79316  -7.55317  -4.65069
Alpha  occ. eigenvalues -- -4.64719  -4.60802  -4.59654  -4.59000  -1.80867
Alpha  occ. eigenvalues -- -1.04267  -1.02461  -1.00901  -0.45651  -0.41645
Alpha  occ. eigenvalues -- -0.24042  -0.21514
Alpha virt. eigenvalues -- 0.00192 0.06859 0.07033 0.07257 0.07340
Alpha virt. eigenvalues -- 0.07938 0.09987 0.14987 0.16523 0.17407
Alpha virt. eigenvalues -- 0.20736 0.21460 0.21490 0.21762 0.23670
Alpha virt. eigenvalues -- 0.31726 0.34627 0.34701 0.35839 0.35935
Alpha virt. eigenvalues -- 0.36817 0.38883 0.60693 0.61952 0.65365
Alpha virt. eigenvalues -- 0.69057 0.71181 0.76334 0.76416 0.78949
Alpha virt. eigenvalues -- 0.86146 0.87630 0.93433 0.99179 1.00605
Alpha virt. eigenvalues -- 1.11645 1.19275 1.19312 1.21210 1.23200
Alpha virt. eigenvalues -- 1.32837 1.32860 1.44441 1.46970 1.48794
Alpha virt. eigenvalues -- 1.53710 1.53726 1.55109 1.55670 1.66700
Alpha virt. eigenvalues -- 1.69374 1.69508 2.02046 2.06000 2.07752
Alpha virt. eigenvalues -- 2.17861 2.27799 2.27861 2.28274 2.32111
Alpha virt. eigenvalues -- 2.33528 2.42206  33.84774  33.85181  33.85482
Alpha virt. eigenvalues -- 33.88402  33.88424
  Beta  occ. eigenvalues -- **********-243.08022-217.46721-217.45914-217.45906
  Beta  occ. eigenvalues --  -53.99215 -45.68854 -45.64349 -45.64091 -33.82895
  Beta  occ. eigenvalues --  -33.82237 -33.82025 -33.78937 -33.78891 -11.57585
  Beta  occ. eigenvalues -- -8.80394  -8.71995  -8.71541  -7.54986  -4.58301
  Beta  occ. eigenvalues -- -4.57409  -4.56909  -4.50407  -4.50249  -1.79361
  Beta  occ. eigenvalues -- -1.07219  -0.99956  -0.99375  -0.38551  -0.20308
  Beta  occ. eigenvalues -- -0.18042
  Beta virt. eigenvalues -- -0.00752 0.06103 0.06858 0.07775 0.07829
  Beta virt. eigenvalues -- 0.08739 0.08786 0.10162 0.17672 0.18515
  Beta virt. eigenvalues -- 0.20000 0.22023 0.22093 0.22142 0.25647
  Beta virt. eigenvalues -- 0.29620 0.34533 0.37472 0.37560 0.37583
  Beta virt. eigenvalues -- 0.38272 0.39630 0.41201 0.60203 0.65070
  Beta virt. eigenvalues -- 0.66472 0.69291 0.78445 0.78463 0.79247
  Beta virt. eigenvalues -- 0.80086 0.86321 0.86662 0.93205 1.01142
  Beta virt. eigenvalues -- 1.01416 1.09370 1.22042 1.22104 1.22538
  Beta virt. eigenvalues -- 1.24005 1.36760 1.36769 1.43358 1.46667
  Beta virt. eigenvalues -- 1.46833 1.54455 1.54457 1.55805 1.55977
  Beta virt. eigenvalues -- 1.64759 1.70620 1.70627 2.00724 2.06379
  Beta virt. eigenvalues -- 2.06784 2.28527 2.28963 2.28973 2.29731
  Beta virt. eigenvalues -- 2.32690 2.32756 2.41127  33.85116  33.85793
  Beta virt. eigenvalues -- 33.86073  33.90506  33.90588
      Condensed to atoms (all electrons):
            1       2
   1  Ce  57.131504 0.609393
   2  B 0.609393 4.649710
      Atomic-Atomic Spin Densities.
            1       2
   1  Ce 0.388053 0.073018
   2  B 0.073018 0.465910
Mulliken charges and spin densities:
            1       2
   1  Ce 0.259103 0.461072
   2  B -0.259103 0.538928
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
            1       2
   1  Ce 0.259103 0.461072
   2  B -0.259103 0.538928
Electronic spatial extent (au):  <R**2>=          171.7108
Charge=             0.0000 electrons
Dipole moment (field-independent basis, Debye):
X=             0.0005 Y=          -0.0001 Z=             7.1034  Tot=             7.1034
Quadrupole moment (field-independent basis, Debye-Ang):
XX=          -40.2771 YY=          -36.5831 ZZ=          -55.2928
XY=             0.8492 XZ=             0.0000 YZ=          -0.0001
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX=             3.7739 YY=             7.4679 ZZ=          -11.2419
XY=             0.8492 XZ=             0.0000 YZ=          -0.0001
Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             0.0029  YYY=          -0.0004  ZZZ=          52.4641  XYY=             0.0007
  XXY=          -0.0004  XXZ=          18.1648  XZZ=             0.0014  YZZ=             0.0001
  YYZ=          17.6236  XYZ=          -0.1244
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX=          -76.4366 YYYY=          -59.4349 ZZZZ=          -345.7315 XXXY=             2.0028
XXXZ=             0.0007 YYYX=             1.9057 YYYZ=             0.0015 ZZZX=             0.0021
ZZZY=          -0.0009 XXYY=          -22.5898 XXZZ=          -76.7346 YYZZ=          -64.9798
XXYZ=          -0.0015 YYXZ=          -0.0021 ZZXY=             2.7021
N-N= 7.259492633276D+01 E-N=-2.292125583739D+04  KE= 1.066589994790D+04
Symmetry A1 KE= 7.704144064815D+03
Symmetry A2 KE= 2.563283980990D+02
Symmetry B1 KE= 1.355068945120D+03
Symmetry B2 KE= 1.350358539865D+03
Symmetry A1 SP=-9.977188601170D-01
Symmetry A2 SP=-2.278939789370D-03
Symmetry B1 SP= 6.757030950955D-01
Symmetry B2 SP= 1.324294704811D+00
Leave Link  601 at Sun Oct 16 21:34:54 2022, MaxMem=  1879048192 cpu:             1.0 elap:             0.4
(Enter D:\G16W\l801.exe)
ExpMin= 1.81D-02 ExpMax= 6.53D+06 ExpMxC= 1.39D+05 IAcc=4 IRadAn= 199590 AccDes= 0.00D+00
HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn= 199590 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
GSVD:  LWork=    -1008 too small for GESVD, short by       4340 words or       4340 for optimal perf.
Largest valence mixing into a core orbital is  3.35D-02
Largest core mixing into a valence orbital is  2.44D-02
Largest valence mixing into a core orbital is  3.14D-02
Largest core mixing into a valence orbital is  1.01D-02
Range of M.O.s used for correlation: 29 99
NBasis= 99 NAE= 32 NBE= 31 NFC= 28 NFV=    0
NROrb=    71 NOA=    4 NOB=    3 NVA= 67 NVB= 68
Leave Link  801 at Sun Oct 16 21:34:54 2022, MaxMem=  1879048192 cpu:             0.0 elap:             0.5
(Enter D:\G16W\l914.exe)
UHF ground state
Doing stability rather than CIS.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=17733321.
FoFCou: FMM=F IPFlag=          0 FMFlag=          0 FMFlg1=          0
      NFxFlg=          0 DoJE=F BraDBF=F KetDBF=F FulRan=T
      wScrn=  0.000000 ICntrl=    600 IOpCl=  0 I1Cent=          0 NGrid=          0
      NMat0= 1 NMatS0= 4950 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
MDV=  1879048192 DFT=F DoStab=T Mixed=F DoRPA=F DoScal=F NonHer=F
Making orbital integer symmetry assigments:
Orbital symmetries:
Alpha Orbitals:
   Occupied  (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
               (PI) (DLTA) (DLTA) (PI) (SG) (SG) (PI) (PI) (SG)
               (?A) (?A) (?A) (PI) (PI) (SG) (SG) (PI) (PI) (?B)
               (SG) (PI) (PI)
   Virtual (?C) (PI) (?C) (?C) (?C) (PI) (?C) (SG) (PI) (PI)
               (?C) (?C) (?C) (PI) (PI) (?D) (?D) (?D) (?B) (?D)
               (?B) (?B) (PI) (PI) (SG) (?D) (?B) (?D) (?D) (?B)
               (PI) (PI) (?D) (PI) (PI) (SG) (?E) (?E) (PI) (PI)
               (?E) (?E) (?E) (?F) (?F) (?E) (?E) (?F) (?F) (?E)
               (?E) (?E) (SG) (PI) (PI) (?B) (?G) (?G) (?B) (PI)
               (PI) (?G) (SG) (PI) (PI) (DLTA) (DLTA)
Beta  Orbitals:
   Occupied  (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (?A)
               (PI) (PI) (?A) (?A) (SG) (SG) (PI) (PI) (SG) (?B)
               (PI) (PI) (?B) (?B) (SG) (SG) (PI) (PI) (?C) (?C)
               (?C)
   Virtual (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (?C) (SG)
               (?C) (?C) (?C) (?C) (?C) (?C) (?D) (?D) (?D) (?D)
               (?D) (?D) (?D) (SG) (PI) (PI) (SG) (DLTA) (DLTA)
               (?D) (?D) (?D) (?D) (SG) (?D) (?D) (?E) (?E) (?E)
               (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (?F) (?F)
               (PHI) (PHI) (SG) (DLTA) (DLTA) (SG) (PI) (PI)
               (?G) (DLTA) (DLTA) (?G) (?G) (?G) (SG) (?H) (PI)
               (PI) (?H) (?H)
12 initial guesses have been made.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization:  ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 944 roots to seek: 12 dimension of matrix:       472
Iteration    1 Dimension 12 NMult    0 NNew    12
CISAX will form 12 AO SS matrices at one time.
NMat= 12 NSing= 12 JSym2X= 2.
Excitation Energies [eV] at current iteration:
Root    1 :    6.810065389900549
Root    2 :    7.009101202495016
Root    3 :    7.370973069938060
Root    4 :    7.904978116452585
Root    5 :    7.954127066698474
Root    6 :    8.304752877919489
Root    7 :    8.613620726257054
Root    8 :    8.622389848100745
Root    9 :    9.116714308497652
Root    10 :    9.177903434322056
Root    11 :    9.411016363051772
Root    12 :    9.555779474946213
Iteration    2 Dimension 24 NMult 12 NNew    12
CISAX will form 12 AO SS matrices at one time.
NMat= 12 NSing= 12 JSym2X= 2.
Root    1 not converged, maximum delta is 0.726228705063442
Excitation Energies [eV] at current iteration:
Root    1 :    1.777033837717472 Change is -5.033031552183076
Root    2 :    2.142362252029763 Change is -5.228610817908297
Root    3 :    2.184813014967755 Change is -6.437576833132990
Root    4 :    2.402585403453829
Root    5 :    4.310480254004721 Change is -2.698620948490294
Root    6 :    4.381876567054176 Change is -3.572250499644298
Root    7 :    4.854298708434619 Change is -3.759322017822435
Root    8 :    5.295711597764387 Change is -2.609266518688199
Root    9 :    5.511560945730835 Change is -3.605153362766818
Root    10 :    5.537944578615895 Change is -4.017834896330318
Root    11 :    5.783273900939766 Change is -3.394629533382291
Root    12 :    7.247014070928213
Iteration    3 Dimension 27 NMult 24 NNew    3
CISAX will form    3 AO SS matrices at one time.
NMat=    3 NSing=    3 JSym2X= 2.
Root    1 not converged, maximum delta is 0.243483608894804
Excitation Energies [eV] at current iteration:
Root    1 :    0.736486778667187 Change is -1.040547059050285
Root    2 :    0.898871082312709 Change is -1.285941932655047
Root    3 :    1.026775745143886 Change is -1.115586506885877
Iteration    4 Dimension 30 NMult 27 NNew    3
CISAX will form    3 AO SS matrices at one time.
NMat=    3 NSing=    3 JSym2X= 2.
New state    1 was old state    2
Root    1 not converged, maximum delta is 0.232862696725752
Excitation Energies [eV] at current iteration:
Root    1 :    0.272959512368995 Change is -0.625911569943713
Root    2 :    0.348772718062754 Change is -0.678003027081133
Root    3 :    0.516156698024496 Change is -0.220330080642692
Iteration    5 Dimension 33 NMult 30 NNew    3
CISAX will form    3 AO SS matrices at one time.
NMat=    3 NSing=    3 JSym2X= 2.
New state    1 was old state    2
Root    1 not converged, maximum delta is 0.128032381104071
Excitation Energies [eV] at current iteration:
Root    1 :    0.174620418704915 Change is -0.174152299357839
Root    2 :    0.216887780556762 Change is -0.056071731812233
Root    3 :    0.271820613974889 Change is -0.244336084049607
Iteration    6 Dimension 36 NMult 33 NNew    3
CISAX will form    3 AO SS matrices at one time.
NMat=    3 NSing=    3 JSym2X= 2.
New state    1 was old state    3
Root    1 not converged, maximum delta is 0.307995848125202
Excitation Energies [eV] at current iteration:
Root    1 : -0.095868735885644 Change is -0.367689349860533
Root    2 :    0.157075878513829 Change is -0.017544540191086
Root    3 :    0.206145313807439 Change is -0.010742466749323
Iteration    7 Dimension 39 NMult 36 NNew    3
CISAX will form    3 AO SS matrices at one time.
NMat=    3 NSing=    3 JSym2X= 2.
Root    1 not converged, maximum delta is 0.152357347036419
Excitation Energies [eV] at current iteration:
Root    1 : -0.302645290834469 Change is -0.206776554948825
Root    2 :    0.152882097050292 Change is -0.004193781463537
Root    3 :    0.203053531804805 Change is -0.003091782002634
Iteration    8 Dimension 42 NMult 39 NNew    3
CISAX will form    3 AO SS matrices at one time.
NMat=    3 NSing=    3 JSym2X= 2.
Root    1 not converged, maximum delta is 0.113842161606697
Excitation Energies [eV] at current iteration:
Root    1 : -0.413565095936028 Change is -0.110919805101560
Root    2 :    0.152471962341264 Change is -0.000410134709028
Root    3 :    0.202467050385385 Change is -0.000586481419420
Iteration    9 Dimension 45 NMult 42 NNew    3
CISAX will form    3 AO SS matrices at one time.
NMat=    3 NSing=    3 JSym2X= 2.
Root    1 not converged, maximum delta is 0.032903907693391
Excitation Energies [eV] at current iteration:
Root    1 : -0.436159442651537 Change is -0.022594346715509
Root    2 :    0.152431072229497 Change is -0.000040890111767
Root    3 :    0.202171739552264 Change is -0.000295310833121
Iteration 10 Dimension 48 NMult 45 NNew    3
CISAX will form    3 AO SS matrices at one time.
NMat=    3 NSing=    3 JSym2X= 2.
Root    1 not converged, maximum delta is 0.023217158263689
Excitation Energies [eV] at current iteration:
Root    1 : -0.440082646099549 Change is -0.003923203448012
Root    2 :    0.152406997957968 Change is -0.000024074271529
Root    3 :    0.201930991701030 Change is -0.000240747851234
Iteration 11 Dimension 51 NMult 48 NNew    3
CISAX will form    3 AO SS matrices at one time.
NMat=    3 NSing=    3 JSym2X= 2.
Root    1 not converged, maximum delta is 0.011040037914629
Excitation Energies [eV] at current iteration:
Root    1 : -0.441149280077517 Change is -0.001066633977968
Root    2 :    0.152362493769170 Change is -0.000044504188798
Root    3 :    0.201558313046011 Change is -0.000372678655019
Iteration 12 Dimension 54 NMult 51 NNew    3
CISAX will form    3 AO SS matrices at one time.
NMat=    3 NSing=    3 JSym2X= 2.
Root    1 not converged, maximum delta is 0.007258832629629
Excitation Energies [eV] at current iteration:
Root    1 : -0.441766576897071 Change is -0.000617296819554
Root    2 :    0.152287637934846 Change is -0.000074855834324
Root    3 :    0.197644558758753 Change is -0.003913754287258
Cease iterating as an instability has been found.
***********************************************************************
Stability analysis using <AA,BB:AA,BB> singles matrix:
***********************************************************************
1PDM for each excited state written to RWF  633
Ground to excited state transition densities written to RWF  633

Eigenvectors of the stability matrix:

Excited state symmetry could not be determined.
Eigenvector 1:  3.657-?Sym  Eigenvalue=-0.0162346  <S**2>=3.093
   32A -> 33A    -0.12643
   30B -> 34B    -0.11011
   31B -> 32B    -0.88822
   31B -> 38B    -0.18803
   31B -> 39B    -0.31827
   31B -> 41B       0.10747

Excited state symmetry could not be determined.
Eigenvector 2:  3.006-?Sym  Eigenvalue= 0.0055965  <S**2>=2.009
   30B -> 35B    -0.16062
   31B -> 33B    -0.75878
   31B -> 37B       0.51586
   31B -> 42B       0.31601
   31B -> 46B    -0.10901

Excited state symmetry could not be determined.
Eigenvector 3:  2.490-?Sym  Eigenvalue= 0.0072633  <S**2>=1.299
   29A -> 50A       0.17172
   31A -> 35A       0.24471
   31A -> 37A    -0.18238
   31A -> 40A       0.22831
   31A -> 43A       0.12822
   29B -> 46B    -0.12309
   30B -> 33B    -0.57463
   30B -> 37B       0.51478
   30B -> 42B       0.32352
   31B -> 35B       0.16917
The wavefunction has an internal instability.
Leave Link  914 at Sun Oct 16 21:35:23 2022, MaxMem=  1879048192 cpu:             29.0 elap:             28.7
(Enter D:\G16W\l508.exe)
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=17733381.
FoFCou: FMM=F IPFlag=          0 FMFlag=          0 FMFlg1=          0
      NFxFlg=          0 DoJE=F BraDBF=F KetDBF=F FulRan=T
      wScrn=  0.000000 ICntrl=    600 IOpCl=  0 I1Cent=          0 NGrid=          0
      NMat0= 1 NMatS0= 4950 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Tight linear equation convergence will be used.
UHF wavefunction.
Quadratic Convergence SCF Method.
Line search only if initial step raises energy.
Perform preliminary linear searches along instability eigenvector.
Operation on file out of range.
FileIO: IOper= 2 IFilNo(1)=  -554 Len=       2144 IPos=          0 Q=    6957436624

dumping /fiocom/, unit = 1 NFiles = 91 SizExt =    32768 WInBlk =    512
               defal = F LstWrd =    2001920 FType=2 FMxFil=10000

Number             0          0          0          0          0          0
Base          146919       42460       42492       412964       364658       349227
End          146944       42462       42496       431694       367641       354078
End1          146944       42462       42496       431694       367641       354078
Wr Pntr       146919       42460       42492       412964       364658       349227
Rd Pntr       146919       42460       42492       412964       364658       349227
Length          25          2          4       18730       2983       4851
Int.Num          1          2          3          4          5          6

Number             0          0          0          0          501          502
Base          978660       716122       475544    1076155       43520       142336
End          1055394       890150       508750    2001920       44520       146589
End1       1055394       890150       508750    2001920       44544       146589
Wr Pntr       978660       716122       475544    1076155       43520       142336
Rd Pntr       978660       716122       475544    1076155       43520       142336
Length       76734       174028       33206       925765       1000       4253
Int.Num          7          8          9          10          11          12

(这部分应该没啥用就不放了)

Number          994          995          996          997          998          999
Base          40448       42496       41472       41984       40960       147456
End          40478       42516       41672       42254       41160       249960
End1          40960       43008       41984       42254       41472       250368
Wr Pntr       40448       42496       41472       41984       40960       147456
Rd Pntr       40448       42496       41472       41984       40960       147456
Length          30          20          200          270          200       102504
Int.Num          85          86          87          88          89          90

Number          9999
Base          520102
End          716122
End1          716122
Wr Pntr       520102
Rd Pntr       520102
Length       196020
Int.Num          91

dumping /fiocom/, unit = 2 NFiles = 66 SizExt =       0 WInBlk =    512
               defal = F LstWrd =    631296 FType=2 FMxFil=10000

Number             0          0          0          0          0          0
Base          109932       173187       173215       223773       224071       141624
End          110015       173213       173315       223910       224256       142059
End1          110015       173213       173315       223910       224256       142059
Wr Pntr       109932       173187       173215       223773       224071       141624
Rd Pntr       109932       173187       173215       223773       224071       141624
Length          83          26          100          137          185          435
Int.Num          1          2          3          4          5          6

Number             0          0          0          0          0          0
Base          223913       109172       467702       456783       184695       62439
End          223934       109927       469946       461865       188691       104859
End1          223934       109927       469946       461865       188691       104859
Wr Pntr       223913       109172       467702       456783       184695       62439
Rd Pntr       223913       109172       467702       456783       184695       62439
Length          21          755       2244       5082       3996       42420
Int.Num          7          8          9          10          11          12

Number             0          0          0          0          501          502
Base          188819       142094       256313       629550       40448       104865
End          223503       172846       321611       631296       41448       109172
End1          223503       172846       321611       631296       41448       109172
Wr Pntr       188819       142094       256313       629550       40448       104865
Rd Pntr       188819       142094       256313       629550       40448       104865
Length       34684       30752       65298       1746       1000       4307
Int.Num          13          14          15          16          17          18

（这部分也不放了）

Number          801          810          989          993          997          998
Base          104859       114533       114539       134539       134739       41478
End          104865       114539       134539       134739       135009       41678
End1          104865       114539       134539       134739       135009       41678
Wr Pntr       104859       114533       114539       134539       134739       41478
Rd Pntr       104859       114533       114539       134539       134739       41478
Length             6          6       20000          200          270          200
Int.Num          61          62          63          64          65          66

dumping /fiocom/, unit = 3 NFiles =    1 SizExt = 524288 WInBlk =    512
               defal = F LstWrd =    67072 FType=2 FMxFil=10000

Number             0
Base          40448
End          67072
End1          67072
Wr Pntr       40448
Rd Pntr       40448
Length       26624
Int.Num          1
Operation on file out of range.
FileIO: IOper= 2 IFilNo(1)=  -554 Len=       2144 IPos=          0 Q=    6957436624
Error termination in NtrErr:
NtrErr Called from FileIO.

作者
Author: zjxitcc 时间: 2022-10-16 23:23
stable=opt不要放在UCCSD(T)文件里。先算UHF，检验波函数稳定性、确保波函数稳定（也就是说stable=opt是在UHF这一步使用的），然后读取波函数进来做UCCSD(T)，可观察到UHF 1圈收敛，随后进入UCCSD步骤。

作者
Author: shenzp 时间: 2022-10-17 09:24

zjxitcc 发表于 2022-10-16 23:23
stable=opt不要放在UCCSD(T)文件里。先算UHF，检验波函数稳定性、确保波函数稳定（也就是说stable=opt是在U ...

按照您说的解决了，非常感谢！另外，请问这样做的原理是什么呢？

作者
Author: zjxitcc 时间: 2022-10-17 10:04

shenzp 发表于 2022-10-17 09:24
按照您说的解决了，非常感谢！另外，请问这样做的原理是什么呢？

也没啥原理的，就是Gaussian中关键词stable=opt与post-HF计算不兼容呗

作者
Author: shenzp 时间: 2022-10-17 13:04

zjxitcc 发表于 2022-10-17 10:04
也没啥原理的，就是Gaussian中关键词stable=opt与post-HF计算不兼容呗

好的，谢谢！

作者
Author: zh7729 时间: 2023-6-16 18:42

zjxitcc 发表于 2022-10-16 23:23
stable=opt不要放在UCCSD(T)文件里。先算UHF，检验波函数稳定性、确保波函数稳定（也就是说stable=opt是在U ...

老师好，您在后边提到post-HF方法与stable=opt不兼容，所以您提供的这个方法是首先用可以与stable=opt兼容的HF方法读取之前check文件里的波函数并分析其稳定性，然后再把这个波函数带入UCCSD(T)里面进行后续计算，我这样理解对吗？然后还想请问您，在这些计算过程中，是不是这个波函数始终没有变化，一直都是check文件里的那个波函数呢？谢谢老师

作者
Author: wzkchem5 时间: 2023-6-16 19:45
本帖最后由 wzkchem5 于 2023-6-16 12:47 编辑

zh7729 发表于 2023-6-16 11:42
老师好，您在后边提到post-HF方法与stable=opt不兼容，所以您提供的这个方法是首先用可以与stable=opt兼 ...

对。但原因不仅仅是HF和stable=opt兼容，而是因为CCSD(T)检查波函数稳定性检查的就是其中SCF波函数的稳定性，而CCSD(T)的SCF计算默认用HF。如果用比如说B3LYP轨道做CCSD(T)，就要在B3LYP级别下检查波函数稳定性。
在【哪些】计算过程中？如果已经有了收敛的、且稳定的波函数，重新做CCSD(T)或stable=opt，那么波函数会有极少的变化（因为SCF仍然会走一步），但这个变化可以忽略。如果波函数不稳定，那么stable=opt当然会改变波函数，至于这个改变后的波函数是覆盖原先的chk文件还是另存为一个新的chk文件，那就取决于你输入文件怎么写的了。

作者
Author: zh7729 时间: 2023-6-16 20:02

wzkchem5 发表于 2023-6-16 19:45
对。但原因不仅仅是HF和stable=opt兼容，而是因为CCSD(T)检查波函数稳定性检查的就是其中SCF波函数的稳定 ...

我明白了老师，谢谢您的耐心解答！

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