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kris4691

银虫 (小有名气)

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注册: 2011-07-17
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专业: 理论和计算化学

[求助] MOLPRO程序DW-MCSCF出错EXCESSIVE GRADIENT IN CI

这是输入文件中的设定：
......
{multi;
thresh,energy=1.d-8
thresh,pspace=11.0;
occ,12,3; closed,3,0;
DYNW,17.0071;
wf,15,1,1;state,6;
wf,15,2,1;state,3;
maxiter,40,100;
natorb,2140.2;}

这是out文件中的信息：
1PROGRAM * MULTI (Direct Multiconfiguration SCF)    Authors: P.J. Knowles, H.-J. Werner (1984)    S.T. Elbert (1988)

Input parameters for THRESH:

ENERGY = 1.00D-08

Input parameters for THRESH:

ENERGY = 1.00D-08
THRPSP = 11.000000

Dynamical weighting enabled. DYNFAC= 17.007

Number of closed-shell orbitals: 3 ( 3 0 )
Number of active  orbitals:    12 ( 9 3 )
Number of external orbitals:    144 (  93  51 )

State symmetry 1

Number of electrons:    9 Spin symmetry=Doublet Space symmetry=1
Number of states:       6
Number of CSFs:    94866 (196506 determinants, 392040 intermediate states)

State symmetry 2

Number of electrons:    9 Spin symmetry=Doublet Space symmetry=2
Number of states:       3
Number of CSFs:    93894 (195534 determinants, 392040 intermediate states)

Iteration controls:
         1  2  3  4  5  6  7  8  9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
DIAGCI    T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
WERNER    T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T
INTERNAL F  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T  T

Molecular orbitals read from record    2100.2  Type=RHF/CANONICAL (state 1.1)

Wavefunction dump at record          2140.2

Convergence thresholds  0.10E-01 (gradient)  0.10E-05 (energy)  0.10E-02 (step length)

Weight factors for state symmetry  1: 0.11111 0.11111 0.11111 0.11111 0.11111 0.11111
Weight factors for state symmetry  2: 0.11111 0.11111 0.11111

Number of orbital rotations:    1296 ( 27 Core/Active 279 Core/Virtual 0 Active/Active 990 Active/Virtual)
Total number of variables: 1766934

ITER. MIC  NCI  NEG    ENERGY(VAR)    ENERGY(PROJ) ENERGY CHANGE    GRAD(0)  GRAD(ORB) GRAD(CI)    STEP    TIME

*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#
                                                ERROR DETECTED
                                                **************

   EXCESSIVE GRADIENT IN CI

*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#

GLOBAL ERROR fehler on processor 0

怎么解决啊，希望有大神帮忙想想办法！重金悬赏。

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