希望各位路过给出些意见，拜托了 作者Author: alonewolfyang 时间: 2019-5-17 10:43
1，1.1具体力场参数部分设置(你说的每种原子所对电荷问题)看Tinker中相关力场的设置的说明，别把QChem扯进去，QChem指管总的电荷 多重度；
1.2我没具体用QM/MM方法计算，你可以测试一下完全冻结和不冻结的区别；
2，仔细看看ONIOM的说明书相关介绍，
Analytic QM/MM gradients are available for QM subsystems described with density functional theory
(DFT) or Hartree-Fock (HF) electronic structure theory, allowing for geometry optimizations and
QM/MM molecular dynamics.
• Single-point QM/MM energy evaluations are available for QM subsystems described with most post-
HF correlated wave functions.
• Single-point QM/MM calculations are available for excited states of the QM subsystem, where the
latter may be described using CIS, TDDFT, or correlated wave function models. Analytic gradients
for excited states are available for QM/MM calculations if the QM subsystem is described using CIS.
• Single-point MM or QM/MM energy evaluations are available using periodic boundary conditions
with Ewald summation.
• Implicit solvation for both Janus QM/MM calculations as well as MM-only calculations is available
using the Polarizable Continuum Models (PCMs) discussed in Section 11.2.2.
• Gaussian blurring of MM external charges is available for Janus QM/MM calculations.
• The user may add new MM atoms types and MM parameters.
• The user may define his/her own force field.
个人建议更改一下格点大小试试，其次，你在QM里面要使用CDFT或者ALMO，我也不敢保证能顺利进行，假如你这里能跑下来，你可以尝试一下作者Author: 柒月小鱼 时间: 2019-5-17 12:07 本帖最后由 柒月小鱼 于 2019-5-18 16:55 编辑
Using fractional MO occupation numbers can improve the convergence for small-gap systems. In this approach,
the occupation numbers of MOs around the Fermi level are allowed to assume non-integer values. This
“occupation smearing” allows one to include multiple electron configurations in the same optimization,
which improves the stability of the optimization. 作者Author: 柒月小鱼 时间: 2019-5-17 12:08
我主是遇到了如下几个问题
）