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1楼2021-06-22 21:53:50

可惜没如果_

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2楼: Originally posted by paramecium86 at 2021-06-23 00:25:54
应该是QCISD计算没有收敛。错误在前面可能。如果是的话会看到 MaxCycle 这类错误。除了改收敛限改最大步数还是应该看看目前具体收敛到什么程度了要是差的远没必要再算下去先降低基组比如 cc-pvdz,或者 def2tzvp ...

老师您好，我中午按照您的方法输入了指令# QCISD(SaveAmplitudes)/cc-pvdz sp  但是还是出错  下面是我的结果文件还想请教一下您到底是哪方面出错了

Entering Link 1 = d:\G09W\l1.exe PID=    2040.

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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楼2021-06-23 17:03:57

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paramecium86

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【答案】应助回帖

感谢参与，应助指数 +1

应该是QCISD计算没有收敛。错误在前面可能。如果是的话会看到 MaxCycle 这类错误。除了改收敛限改最大步数还是应该看看目前具体收敛到什么程度了要是差的远没必要再算下去先降低基组比如 cc-pvdz,或者 def2tzvp看看能不能容易些收敛。可以写QCISD(SaveAmplitudes)/cc-pvdz 看看能不能收敛。并保存QCISD步骤的收敛信息。如果可以就用这个chk作为初猜重新用大基组算 QCISD(ReadAmplitudes) 这种关键词去读取小基组的chk文件中保存的内容。

如果都不行估计高斯的post-HF就搞不定了换个别的更适合做post-HF的程序。

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可惜没如果_

2楼2021-06-23 00:25:54

可惜没如果_

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好的谢谢大佬我试一试

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3楼2021-06-23 11:16:44

paramecium86

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4楼: Originally posted by 可惜没如果_ at 2021-06-23 04:03:57
老师您好，我中午按照您的方法输入了指令# QCISD(SaveAmplitudes)/cc-pvdz sp  但是还是出错  下面是我的结果文件还想请教一下您到底是哪方面出错了

Entering Link 1 = d:\G09W\l1.exe PID=    2040.

...

还是不收敛。*MAX.CYCLES" 就是提示。收敛限只到了-6， -5次方，差的还是有点远。

5楼2021-06-23 18:54:40