ORCA双杂化泛函计算热力学出错

Will

各位老师好，最近在用 ORCA 4.1.1 计算乙烯的热力学数据时出现了 Error (ORCA_SYM) 错误，求解。输入文件文件如下：
! pwpb95 d3bj cc-pVTZ tightSCF tightopt autoaux grid6 numfreq numgrad
%pal nprocs 8 end
%maxcore 3000
* xyz 0 1
  C   -1.42900433061482     -0.20108990750097     -0.00000119960548
  H   -0.91433075023957     -1.15149692091298      0.00000107457671
  H   -2.50939790291056     -0.23109497720493     -0.00000012767978
  C   -0.76681547122954      0.94637982973376     -0.00000010860959
  H   -1.28148852404067      1.89678688286682      0.00000078192867
  H    0.31357831903516      0.97638449301829     -0.00000042061054
*

————————————————————————————————————————————————————————————

报错部分：
Throughout the following assumptions are being made:
  (1) The electronic state is orbitally nondegenerate
  (2) There are no thermally accessible electronically excited states
  (3) Hindered rotations indicated by low frequency modes are not
      treated as such but are treated as vibrations and this may
      cause some error
  (4) All equations used are the standard statistical mechanics
      equations for an ideal gas
  (5) All vibrations are strictly harmonic

freq.     828.02  E(vib)   ...       0.04
freq.     978.83  E(vib)   ...       0.03
freq.     983.63  E(vib)   ...       0.02
freq.    1072.45  E(vib)   ...       0.02
freq.    1246.67  E(vib)   ...       0.01
freq.    1383.03  E(vib)   ...       0.01
freq.    1479.58  E(vib)   ...       0.00
freq.    1697.93  E(vib)   ...       0.00
freq.    3151.93  E(vib)   ...       0.00
freq.    3169.03  E(vib)   ...       0.00
freq.    3229.49  E(vib)   ...       0.00
freq.    3257.21  E(vib)   ...       0.00

------------
INNER ENERGY
------------

The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans)
    E(el)   - is the total energy from the electronic structure calculation
              = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc)
    E(ZPE)  - the the zero temperature vibrational energy from the frequency calculation
    E(vib)  - the the finite temperature correction to E(ZPE) due to population
              of excited vibrational states
    E(rot)  - is the rotational thermal energy
    E(trans)- is the translational thermal energy

Summary of contributions to the inner energy U:
Electronic energy                ...    -78.54542712 Eh
Zero point energy                ...      0.05120820 Eh      32.13 kcal/mol
Thermal vibrational correction   ...      0.00020709 Eh       0.13 kcal/mol
Thermal rotational correction    ...      0.00141627 Eh       0.89 kcal/mol
Thermal translational correction ...      0.00141627 Eh       0.89 kcal/mol
-----------------------------------------------------------------------
Total thermal energy                    -78.49117929 Eh


Summary of corrections to the electronic energy:
(perhaps to be used in another calculation)
Total thermal correction                  0.00303963 Eh       1.91 kcal/mol
Non-thermal (ZPE) correction              0.05120820 Eh      32.13 kcal/mol
-----------------------------------------------------------------------
Total correction                          0.05424783 Eh      34.04 kcal/mol


--------
ENTHALPY
--------

The enthalpy is H = U + kB*T
                kB is Boltzmann's constant
Total free energy                 ...    -78.49117929 Eh
Thermal Enthalpy correction       ...      0.00094421 Eh       0.59 kcal/mol
-----------------------------------------------------------------------
Total Enthalpy                    ...    -78.49023509 Eh

[file orca_tools/Tool-Symmetry/symop.cpp, line 109]: Error (ORCA_SYM): TSymmetryOperation::SetReflection called with NULL axis!

Will

chrinide 发表于 2019-10-4 21:39
看这里(A. A. Auer的回复) 是个bug 我也遇到过
https://orcaforum.kofo.mpg.de/viewtopic.php ...

多谢。我加了nousesym还是一样的问题...所以目前没法解决是吗？

chrinide

看这里(A. A. Auer的回复) 是个bug 我也遇到过
https://orcaforum.kofo.mpg.de/viewtopic.php?f=11&t=5184