Jing's Notes
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ORCA中磁性的计算

g tensor

CASSCF

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%casscf 
...
	rel
		dosoc true   #spin-orbit coupling (and ZFS)
		gtensor true
	end
...
 end

CASSCF中有两种方法计算：

  • Effective Hamiltonian method，对任何多重度都可以（Kramers或nonKramers系统）
  • Quasi-degenerate perturbation theory (QDPT)方法，只对单个Karmer双重态（奇数个电子）有效

输出

  • Effective Hamiltonian Method得到的结果：

    image-20250117154939895

    • 输出显示总 g 矩阵，后跟三个主成分及其方向（特征向量eigenvectors）。特征向量是列向量
    • 此例子中$gz=2.99,g{x,y}=2.24$

对于重元素，使用相对论效应和SOC时，需要增加%rel模块

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%rel  
	picturechange 2 # second order DKH SOC 
	fpFWtrafo false # recommended option for g-tensor 
end
%casscf 
...
	rel
		dosoc true   #spin-orbit coupling (and ZFS)
		gtensor true
	end
...
 end

D-tensor

CASSCF

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%casscf 
...
	rel
		dosoc true   #spin-orbit coupling (and ZFS)
		dtensor true
	end
...
 end
  • 有两种方法计算，the 2nd Order PT approach（二阶 PT 方法）和Effective Hamiltonian Method
    • 在存在低激发态 (< 1000 cm-1)（通过 SOC 与基态贡献）的情况下，二阶 PT 方法对于计算零场分裂 (ZFS) 无效。

输出

image-20250117161710614

  • analysis of the individual contributions to the D-tensor

    image-20250117161848921

磁化率曲线的计算

CASSCF

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soc
  dosoc true
  domagnetization true       # Calculate magnetization (def: false)
  dosusceptibility true      # Calculate susceptiblity (def: false)
  LebedevPrec            5   # Precision of the grid for different field
                             # directions (meaningful values range from 1
                             # (smallest) to 10 (largest))
  nPointsFStep           5   # number of steps for numerical differentiation
                             # (def: 5, meaningful values are 3, 5 7 and 9)
  MAGFieldStep       100.0   # Size of field step for numerical differentiation
                             # (def: 100 Gauss)
  MAGTemperatureMIN    4.0   # minimum temperature (K) for magnetization
  MAGTemperatureMAX    4.0   # maximum temperature (K) for magnetization
  MAGTemperatureNPoints  1   # number of temperature points for magnetization
  MAGFieldMIN          0.0   # minimum field (Gauss) for magnetization
  MAGFieldMAX      70000.0   # maximum field (Gauss) for magnetization
  MAGNpoints            15   # number of field points for magnetization
  SUSTempMIN           1.0   # minimum temperature (K) for susceptibility
  SUSTempMAX         300.0   # maximum temperature (K) for susceptibility
  SUSNPoints           300   # number of temperature points for susceptibility
  SUSStatFieldMIN      0.0   # minimum static field (Gauss) for susceptibility
  SUSStatFieldMAX      0.0   # maximum static field (Gauss) for susceptibility
  SUSStatFieldNPoints    1   # number of static fields for susceptibility
end

SINGLE_ANISO

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source /share/apps/anaconda3/bin/activate /work/chem-zhaoxk/.conda/envs/gnuplot-5.4.10

#把anisoinp文件中 DATA部分的路径删掉只留下文件名
~/apps/orca601/otool_single_aniso < N4UCoP3_CASSCF_7e7o_2spin.anisoinp > single_aniso.output

输出

  • 各个轨道的mJ（磁量子数）百分比贡献

image-20250206182306324

有用可戳(●ˇ∀ˇ●)