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虫号: 4102032
注册: 2015-09-25
性别: MM
专业: 凝聚态物性I:结构、力学和

[求助] 高斯结构优化不收敛

各位大神,本人用高斯做BN分子团簇的结构优化。在同样的基组下，用HF方法结果很好，用B3LYP方法则SCF不收敛，请问为什么？怎么解决？（附关键词及报错信息）
关键词：# opt=maxcycle=120 B3LYP/6-31G(d) scf=maxcycle=512
报错信息：
---------------------------------------------------------------------
Rotational constants (GHZ): 257059.9781961    0.5568681    0.5568670
Standard basis: 6-31G(d) (6D, 7F)
There are 120 symmetry adapted cartesian basis functions of A symmetry.
There are 120 symmetry adapted basis functions of A symmetry.
120 basis functions, 224 primitive gaussians, 120 cartesian basis functions
24 alpha electrons    24 beta electrons
   nuclear repulsion energy    196.6977061180 Hartrees.
NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 120 RedAO= T EigKep=  2.90D-03  NBF= 120
NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120
Initial guess from the checkpoint file:  "150_opt.chk"
B after Tr=    0.000000 0.000000 0.000000
      Rot= 0.976030 0.201150 -0.080264 -0.021498 Ang=  25.14 deg.
Keep R1 ints in memory in canonical form, NReq=27612030.
Requested convergence on RMS density matrix=1.00D-08 within 512 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on          energy=1.00D-06.
No special actions if energy rises.
EnCoef did 28 forward-backward iterations
>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(RB3LYP) =  -318.347705089    A.U. after  513 cycles
         NFock=512  Conv=0.11D-05    -V/T= 2.0088
Convergence failure -- run terminated.
Error termination via Lnk1e in /home/chen/doc/g09/l502.exe at Sat Aug 13 11:18:12 2016.
Job cpu time:    0 days  0 hours  8 minutes 37.0 seconds.
File lengths (MBytes):  RWF=    8 Int=    0 D2E=    0 Chk=    2 Scr=    1

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