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su571

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虫号: 451132

[交流] [求助]怎样修改

采用CCSDT,ECP28MDF/CC-PVDZ-PP优化AlHf,先采用HF优化出个键长2.763.代入CCSDT.结果像进入死循环了,不知有可以修改什么优化出结果.输出文件在附件

-=-=-=-=- 以下内容由 SU571 在 2008年10月10日 03:21pm 时添加 -=-=-=-=-
No special actions if energy rises.
SCF Done:  E(UHF) =  -289.291086699    A.U. after 1 cycles
         Convg  = 0.3275D-09          -V/T =  2.1196
         S**2 = 6.6142
Annihilation of the first spin contaminant:
S**2 before annihilation    6.6142, after    6.0074
ExpMin= 1.00D-02 ExpMax= 5.49D+04 ExpMxC= 1.87D+03 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
HarFok:  IExCor= 205 AccDes= 0.00D+00 IRadAn=       5 IDoV=1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Defaulting to unpruned grid for atomic number  72.
Range of M.O.s used for correlation:    6 101
NBasis= 101 NAE= 15 NBE= 11 NFC=    5 NFV=    0
NROrb=    96 NOA= 10 NOB=    6 NVA= 86 NVB= 90

**** Warning!!: The largest alpha MO coefficient is  0.12370637D+02

**** Warning!!: The largest beta MO coefficient is  0.14211823D+02

Estimate disk for full transformation 81564199 words.
Semi-Direct transformation.
ModeAB=          2 MOrb=          96 LenV=    41523266
LASXX=    2739287 LTotXX=    2739287 LenRXX=    2739287
LTotAB=    5544370 MaxLAS= 34365936 LenRXY= 34365936
NonZer= 35888448 LenScr= 54841856 LnRSAI=          0
LnScr1=          0 LExtra=    2085339 Total=    94032418
MaxDsk=  1179648000 SrtSym=          F ITran=          5
JobTyp=1 Pass  1:  I= 1 to  96.
(rs|ai) integrals will be sorted in core.
ModeAB=          2 MOrb=          96 LenV=    41523266
LASXX=    2680967 LTotXX=    2680967 LenRXX= 34365936
LTotAB=          0 MaxLAS= 34365936 LenRXY=          0
NonZer= 35888448 LenScr= 54841856 LnRSAI=          0
LnScr1=          0 LExtra= 39190562 Total= 128398354
MaxDsk=  1179648000 SrtSym=          F ITran=          5
JobTyp=2 Pass  1:  I= 1 to  96.
(rs|ai) integrals will be sorted in core.
Spin components of T(2) and E(2):
alpha-alpha T2 =    0.4441550950D-01 E2=    -0.6828067740D-01
alpha-beta  T2 =    0.9106606148D-01 E2=    -0.1739452853D+00
beta-beta T2 =    0.6389665368D-02 E2=    -0.2008157887D-01
ANorm= 0.1068583753D+01
E2=    -0.2623075416D+00 EUMP2=    -0.28955339424064D+03
(S**2,0)=  0.66142D+01          (S**2,1)=  0.65745D+01
E(PUHF)=    -0.28929470796D+03       E(PMP2)=    -0.28955689955D+03
Iterations= 200 Convergence= 0.100D-06
Iteration Nr. 1
**********************
E(PMP3)=    -0.28957367353D+03
MP4(R+Q)=  0.73078321D-02
E3=    -0.17142107D-01       EUMP3=    -0.28957053635D+03
E4(DQ)= -0.22060347D-03       UMP4(DQ)= -0.28957075695D+03
E4(SDQ)=  -0.61251510D-02       UMP4(SDQ)=  -0.28957666150D+03
DE(Corr)= -0.27219413    E(CORR)=    -289.56328083
NORM(A)= 0.10875335D+01
Iteration Nr. 2
**********************
DE(Corr)= -0.28266022    E(CORR)=    -289.57374692    Delta=-1.05D-02
NORM(A)= 0.11122964D+01
Iteration Nr. 3
**********************
DE(Corr)= -0.28657315    E(CORR)=    -289.57765985    Delta=-3.91D-03
NORM(A)= 0.11414743D+01
Iteration Nr. 4
**********************
DE(Corr)= -0.29095129    E(CORR)=    -289.58203799    Delta=-4.38D-03
NORM(A)= 0.11643941D+01
Iteration Nr. 5
**********************
DE(Corr)= -0.29274490    E(CORR)=    -289.58383160    Delta=-1.79D-03
NORM(A)= 0.11750569D+01
Iteration Nr. 6
**********************
DE(Corr)= -0.29336700    E(CORR)=    -289.58445370    Delta=-6.22D-04
NORM(A)= 0.11783861D+01
Iteration Nr. 7
**********************
DE(Corr)= -0.29352882    E(CORR)=    -289.58461552    Delta=-1.62D-04
NORM(A)= 0.11800747D+01
Iteration Nr. 8
**********************
DE(Corr)= -0.29359511    E(CORR)=    -289.58468181    Delta=-6.63D-05
NORM(A)= 0.11801275D+01
Iteration Nr. 9
**********************
DE(Corr)= -0.29361588    E(CORR)=    -289.58470258    Delta=-2.08D-05
NORM(A)= 0.11802231D+01
Iteration Nr.  10
**********************
DE(Corr)= -0.29360984    E(CORR)=    -289.58469654    Delta= 6.03D-06
NORM(A)= 0.11802462D+01
Iteration Nr.  11
**********************
DE(Corr)= -0.29362187    E(CORR)=    -289.58470857    Delta=-1.20D-05
NORM(A)= 0.11803243D+01
Iteration Nr.  12
**********************
DE(Corr)= -0.29362449    E(CORR)=    -289.58471119    Delta=-2.62D-06
NORM(A)= 0.11804073D+01
Iteration Nr.  13
**********************
DE(Corr)= -0.29363209    E(CORR)=    -289.58471879    Delta=-7.60D-06
NORM(A)= 0.11804890D+01
Iteration Nr.  14
**********************
DE(Corr)= -0.29363716    E(CORR)=    -289.58472386    Delta=-5.07D-06
NORM(A)= 0.11805624D+01
Iteration Nr.  15
**********************
DE(Corr)= -0.29364085    E(CORR)=    -289.58472754    Delta=-3.69D-06
NORM(A)= 0.11806019D+01
Iteration Nr.  16
**********************
DE(Corr)= -0.29364364    E(CORR)=    -289.58473034    Delta=-2.80D-06
NORM(A)= 0.11806296D+01
Iteration Nr.  17
**********************
DE(Corr)= -0.29364436    E(CORR)=    -289.58473106    Delta=-7.24D-07
NORM(A)= 0.11806421D+01
Iteration Nr.  18
**********************
DE(Corr)= -0.29364531    E(CORR)=    -289.58473201    Delta=-9.47D-07
NORM(A)= 0.11806485D+01
Iteration Nr.  19
**********************
DE(Corr)= -0.29364546    E(CORR)=    -289.58473215    Delta=-1.43D-07
NORM(A)= 0.11806514D+01
Iteration Nr.  20
**********************
DE(Corr)= -0.29364564    E(CORR)=    -289.58473234    Delta=-1.84D-07
NORM(A)= 0.11806531D+01
Iteration Nr.  21
**********************
DE(Corr)= -0.29364575    E(CORR)=    -289.58473245    Delta=-1.11D-07
NORM(A)= 0.11806540D+01
Iteration Nr.  22
**********************
DE(Corr)= -0.29364576    E(CORR)=    -289.58473246    Delta=-8.51D-09
NORM(A)= 0.11806546D+01
Iteration Nr.  23
**********************
DE(Corr)= -0.29364585    E(CORR)=    -289.58473255    Delta=-9.09D-08
NORM(A)= 0.11806551D+01
Iteration Nr.  24
**********************
DE(Corr)= -0.29364585    E(CORR)=    -289.58473255    Delta= 2.12D-09
NORM(A)= 0.11806555D+01
Iteration Nr.  25
**********************
DE(Corr)= -0.29364589    E(CORR)=    -289.58473259    Delta=-4.10D-08
NORM(A)= 0.11806558D+01
Dominant configurations:
***********************
Spin Case       I J A B       value
BB          11       18          0.160807D+00
BB          11       27          0.108382D+00
Largest amplitude= 1.61D-01
Time for triples=    85.00 seconds.
T4(CCSD)= -0.19801480D-01
T5(CCSD)=  0.16312279D-02
CCSD(T)= -0.28960290284D+03

S**2, projected HF & approx projected MPn energies after annihilation of
unwanted spin states (see manual for definitions):

spins    (S**2,0) (S**2,1) PUHF       PMP2       PMP3       PMP4
annihilated
s+1       5.99450  5.99882 -289.294708 -289.556900 -289.573674
s+1,s+2    6.00001  5.99999 -289.294431 -289.556635 -289.573437
s+1 to s+3  6.00000  6.00000 -289.294432 -289.556635 -289.573438
s+1 to s+4  6.00000  6.00000 -289.294432 -289.556635 -289.573438
s+1 to s+5  6.00000  6.00000 -289.294432
s+1 to s+6  6.00000  6.00000 -289.294432

NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-
NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH
SEARCHING FOR MINIMUM ALONG THE LINE
ITERATION 2 STEP 31
ENERGY STILL TOO HIGH. HALVING THE STEPSIZE  ALPHA =  0.000000

NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-
------------------------------------------------------------------------
                     Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom  N1    Length/X    N2 Alpha/Y    N3    Beta/Z    J
------------------------------------------------------------------------
  1 1  Al
  2 2  Hf 1 2.604247(  1)
------------------------------------------------------------------------
                     Z-Matrix orientation:                      ---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       13          0       0.000000 0.000000 0.000000
2       72          0       0.000000 0.000000 2.604247
---------------------------------------------------------------------
Stoichiometry AlHf(1-,5)
Framework group  C*V[C*(AlHf)]
Deg. of freedom    1
Full point group                C*V    NOp 4
Largest Abelian subgroup       C2V    NOp 4
Largest concise Abelian subgroup C1    NOp 1
                     Standard orientation:                      ---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       13          0       0.000000 0.000000 -2.205950
2       72          0       0.000000 0.000000 0.398297
---------------------------------------------------------------------
Rotational constants (GHZ):    0.0000000    3.1758648    3.1758648
Basis read from rwf:  (5D, 7F)
Pseudo-potential data read from rwf file.
There are 43 symmetry adapted basis functions of A1  symmetry.
There are 10 symmetry adapted basis functions of A2  symmetry.
There are 24 symmetry adapted basis functions of B1  symmetry.
There are 24 symmetry adapted basis functions of B2  symmetry.
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
  101 basis functions, 166 primitive gaussians, 121 cartesian basis functions
15 alpha electrons    11 beta electrons
   nuclear repulsion energy       31.6988556160 Hartrees.
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
  1 Symmetry operations used in ECPInt.
ECPInt:  NShTT=    528 NPrTT= 1311 LenC2=    523 LenP2D= 1231.
LDataN:  DoStor=F MaxTD1= 9 Len=  602
LDataN:  DoStor=T MaxTD1= 9 Len=  602
NBasis= 101 RedAO= T  NBF= 43 10 24 24
NBsUse= 101 1.00D-06 NBFU= 43 10 24 24
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Alpha Orbitals:
   Occupied  (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG)
            (?A) (SG) (SG) (PI) (PI)
   Virtual (SG) (PI) (PI) (SG) (SG) (?A) (PI) (PI) (?A) (SG)
            (PI) (PI) (SG) (?A) (PI) (PI) (SG) (?B) (?B) (SG)
            (PI) (PI) (SG) (?A) (SG) (?A) (PI) (PI) (SG) (?A)
            (?A) (SG) (?B) (?B) (?B) (?B) (DLTA) (DLTA) (SG)
            (PI) (PI) (SG) (PHI) (PHI) (SG) (PI) (PI) (DLTA)
            (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (?C) (?C)
            (DLTA) (DLTA) (PHI) (PHI) (SG) (?D) (?D) (PI)
            (PI) (?C) (?E) (?E) (?E) (?E) (?D) (?D) (SG) (?E)
            (?E) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG)
            (SG)
Beta  Orbitals:
   Occupied  (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG)
            (SG)
   Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA)
            (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
            (?A) (?A) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (?A)
            (PI) (PI) (?A) (SG) (?A) (?A) (SG) (?B) (?B) (?B)
            (?B) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PHI) (PHI)
            (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI)
            (PI) (SG) (DLTA) (DLTA) (?C) (?C) (?D) (?D) (?C)
            (PI) (PI) (DLTA) (DLTA) (?C) (?D) (?D) (?D) (?D)
            (DLTA) (DLTA) (SG) (?D) (?D) (SG) (SG) (PI) (PI)
            (SG) (PI) (PI) (SG) (SG) (SG)
of initial guess= 6.6142
Harris functional with IExCor=  205 diagonalized for initial guess.
ExpMin= 1.00D-02 ExpMax= 5.49D+04 ExpMxC= 1.87D+03 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
HarFok:  IExCor= 205 AccDes= 0.00D+00 IRadAn=       5 IDoV=1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Defaulting to unpruned grid for atomic number  72.
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(UHF) =  -289.291086699    A.U. after 1 cycles
         Convg  = 0.2586D-09          -V/T =  2.1196
         S**2 = 6.6142

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