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daiyulan85

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专业: 理论和计算化学

[求助] 求助：Turbomole 中 ired 步骤出现 Warning!

(1) 用turbomole优化一个两层的大分子，基态，一直不收敛。failed 信息为OPTIMIZATION DID NOT CONVERGE WITHIN 21 CYCLES
Restarting it after checking the gradient norms
might be a good idea... (grep cycle gradient)
用的方法是B3LYP/pbe0/tpss/b97d(都试过)/  基组SV(P)/tzvp/, $scfconv (6,7,  8,9都试过)
grid m3 or m4（都试过）

请高手指点啊!

（2）在define 时，ired 步骤总是出现warning，不知道这是什么的原因，与收敛失败有什么关联没有？以下是warning 内容：

ired

IDENTIFIED TERMINAL RING OF SIZE  6
ATTACHED TO BRIDGE HEAD ATOM 6


IDENTIFIED TERMINAL RING OF SIZE  6
ATTACHED TO BRIDGE HEAD ATOM 12


IDENTIFIED ANNEALED RING OF SIZE  6
ATTACHED TO BRIDGE HEAD ATOMS 19 c       18 c


IDENTIFIED ANNEALED RING OF SIZE  3
ATTACHED TO BRIDGE HEAD ATOMS 49 c       29 h

   NUMBER OF PRIMITIVE TORSIONS       69
   NUMBER OF TORSIONAL AXES             27
WARNING: diagonalization called (rdiag) with dimension n = 0
WARNING: diagonalization called (rdiag) with dimension n = 0
WARNING: diagonalization called (rdiag) with dimension n = 0
WARNING: diagonalization called (rdiag) with dimension n = 0
WARNING: diagonalization called (rdiag) with dimension n = 0
WARNING: diagonalization called (rdiag) with dimension n = 0
WARNING: diagonalization called (rdiag) with dimension n = 0
WARNING: diagonalization called (rdiag) with dimension n = 0
WARNING: diagonalization called (rdiag) with dimension n = 0
WARNING: diagonalization called (rdiag) with dimension n = 0
WARNING: diagonalization called (rdiag) with dimension n = 0
WARNING: diagonalization called (rdiag) with dimension n = 0
WARNING: diagonalization called (rdiag) with dimension n = 0
WARNING: diagonalization called (rdiag) with dimension n = 0
   GEOIRED: NBDIM    210  NDEGR:    177
   Lowest Eigenvalue of BmBt is:       0.0017227013
   Lowest Eigenvalue redund.  c.       0.0050869915
   Lowest Eigenvalue natural  c.       0.0185597248

SPECIFICATION OF MOLECULAR GEOMETRY ( #ATOMS=61 SYMMETRY=c1  )
YOU MAY USE ONE OF THE FOLLOWING COMMANDS :

[ Last edited by daiyulan85 on 2011-5-18 at 11:27 ]

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