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