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zhaoyingqin9铜虫 (初入文坛)
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[求助]
高斯结构优化不收敛
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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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