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木虫 (正式写手)

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[交流] gaussian自洽很随意么？

算阴离子单点，6-31++g**
第一次不收敛，给出自洽场能量

>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(UB3LYP) =  -12572.9307122    A.U. after 65 cycles          Convg  = 0.5514D-07          -V/T =  2.0068
= 0.0000 = 0.0000 = 0.5000 = 0.7623 S= 0.5061
= 0.000000000000E+00
KE= 1.248817779204D+04 PE=-4.958290544214D+04 EE= 1.467766325188D+04
同台机器，重新算一次（加了scf（xqc，maxcycle=128））结果神奇了！
Cycle  55  Pass 1  IDiag  1:
RMSU=  1.85D-08 CP:  1.00D+00  4.86D-01  1.73D+00  3.00D+00  3.00D+00
                  CP: -2.76D+00 -1.43D+00  3.00D+00  3.00D+00 -3.00D+00
                  CP: -1.47D-01  2.05D+00 -7.01D-01  1.87D+00  1.43D-01
E= -12572.9307121591    Delta-E=       0.000000000116 Rises=F Damp=F
DIIS: error= 1.62D-07 at cycle  55 NSaved=  20.
NSaved=20 IEnMin= 4 EnMin= -12572.9307121658    IErMin= 6 ErrMin= 1.88D-08
ErrMax= 1.62D-07 EMaxC= 1.00D-01 BMatC= 1.42D-11 BMatP= 1.59D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.235D-02 0.201D-03-0.224D-02-0.236D-01-0.189D-01 0.163D+00
Coeff-Com:  0.174D+01-0.175D+01 0.330D+00 0.301D+00-0.357D-01 0.239D+00
Coeff-Com: -0.259D+00 0.221D+00-0.290D+00 0.586D-02 0.145D+00 0.558D-01
Coeff-Com:  0.181D+00-0.559D-02
Coeff:    0.235D-02 0.201D-03-0.224D-02-0.236D-01-0.189D-01 0.163D+00
Coeff:    0.174D+01-0.175D+01 0.330D+00 0.301D+00-0.357D-01 0.239D+00
Coeff:    -0.259D+00 0.221D+00-0.290D+00 0.586D-02 0.145D+00 0.558D-01
Coeff:    0.181D+00-0.559D-02
Gap=    0.083 Goal= None Shift= 0.000
Gap=    0.064 Goal= None Shift= 0.000
DSYEVD returned Info=       1376 IAlg= 4 N=  1295 NDim=  1295 NE2=    643025 trying DSYEV.
RMSDP=2.79D-09 MaxDP=5.92D-07 DE= 1.16D-10 OVMax= 7.32D-10

SCF Done:  E(UB3LYP) =  -12572.9307122    A.U. after 55 cycles          Convg  = 0.2793D-08          -V/T =  2.0068
= 0.0000 = 0.0000 = 0.5000 = 0.7623 S= 0.5061
= 0.000000000000E+00

能量一样，上面不收敛，下面收敛，太随意了吧？

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