在Gaussian中运行的话G4(MP2)-XK中的CCSD(T)这一步实在是太耗硬盘了，所以想着能否在ORCA中使用这个方法，利用ORCA执行后HF方法不是很耗硬盘这个优点，扩大G4(MP2)-XK的使用范围，在实施之前想先咨询一下可行性如何。
鉴于ORCA中没有BMK，所以opt/freq和相关谐振子的修正仍然使用原版的方法，将之后CCSD(T)/MP2/HF移动至ORCA完成。
鉴于G4(MP2)-XK使用的是修改过的Karlsruhe系列基组，所以准备自己写一个py脚本将修改过的基组转换成py dictionary的形式，然后用https://github.com/MolSSI-BSE/basis_set_exchange的write_gamess_us(basis)将基组转换为gamess_us的形式便于ORCA调用。实在不行按照手册9.4节改一下放进输入文件里也行。
最后在ORCA中的执行类似手册8.22.1关于G2(MP2)的实现方法。大致的写法如下，最后一块提取各块能量计算的部分我完全没有改，所以现在看起来没有意义，但按照文章改应该不难。
# just an initial geometry
* xyz 0 1
Li 0.0000 0.0000 1.386575
Li 0.0000 0.0000 -1.386575
*
%Compound "compoundMethodRunG4_MP2_XK"
# Define some variables
Variable ESmallHF, EBigHF, EQCCSDT End
Variable DEMP2 End
Variable Scale, ZPE, ZPEScaled End
Variable aElectrons, bElectrons End
Variable alpha, beta, HLC End
Variable FinalEnergy End
# the ZPE correction load from the Gaussian opt/freq
# Gaussian keyword shoud be # BMK/maSVXP Opt Freq
Assign ZPE = 0.00 End
# The total CCSD(T) energy with def2SVSP # (Calculation 1)
New_Step
!CCSD(T) def2SVSP
End
Step_End
Alias_Step CCSD #Just use CCSD instead of 1
Read EQCCSDT = MDCI_Total_Energy[CCSD] End
# The MP2 correlation energy with maTZVXP # (Calculation 2)
New_Step
!MP2 maTZVXP
End
Step_End
Alias_Step MP2 #Just use MP2 instead of 2
# The HF energy maTZVP. # (Calculation 3)
New_Step
!HF maTZVP
End
Step_End
Alias_Step SmallHF #Just use SmallHF instead of 3
# The HF energy maQZVP. # (Calculation 4)
New_Step
!HF maQZVP
End
Step_End
Alias_Step BigHF #Just use BigHF instead of 4
#This section need complete rewrite
Read ESmallHF = MP2_Corr_Energy[SmallHF] End
Read EBigHF = MP2_Corr_Energy[BigHF] End
Assign DEMP2 = EBigHF - ESmallHF End
Assign alpha = 4.81 End
Assign beta = 0.19 End
Assign HLC = (-alpha*bElectrons-beta*aElectrons)/1000 End
Assign FinalEnergy = EQCISDT + DEMP2 + HLC + ZPEScaled End
END
请问层主部署成功了吗，我pip安装之后运行测试文件提示找不到input.xyz
Traceback (most recent call last):
File "/home/jiajia/.local/lib/python3.11/site-packages/pople/tests/test_001_enthalpy_H2/inp.py", line 16, in <module>
out = calc(code='orca', code_exe=exe, method='g4mp2', xyz=geom)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/jiajia/.local/lib/python3.11/site-packages/pople/calculator.py", line 105, in calculator
orca_g4mp2(val, start_time_main)
File "/home/jiajia/.local/lib/python3.11/site-packages/pople/orca_g4mp2.py", line 107, in orca_g4mp2
new_i_xyz = open("input.xyz", "r")
^^^^^^^^^^^^^^^^^^^^^^
FileNotFoundError: [Errno 2] No such file or directory: 'input.xyz'