Link：http://blog.molcalx.com.cn/2022/09/27/flare-ecd.html
Link:http://blog.molcalx.com.cn/2020/01/30/qm-torsion-profile.html
Link: http://blog.molcalx.com.cn/2020/12/17/custom-force-field.html
Reference 1,2 and 3
Optimization at BP86-D3/def2-tzvp level:
memory 24 GB
molecule triazole_zn {
2 1
C 3.311141463382 1.388672716141 -0.132455063797
N 1.884833345231 1.025177023894 0.043484026310
C 1.254025091160 -0.054320546006 -0.457728777982
N -0.033045892061 0.033162706071 -0.033961339025
N -0.233960858151 1.139994388482 0.722214403874
C 0.939263466825 1.740097045652 0.765668039406
H 3.803704757611 0.634347732552 -0.772374626260
H 3.368955725442 2.383933786760 -0.615462643757
H 3.799389828311 1.413487992718 0.861690507697
H 1.703430175308 -0.839624143660 -1.082877924916
H 1.144432933625 2.680355668033 1.300493925735
ZN -1.619013907139 -0.992420975422 -0.232973752388
}
set {
basis def2-tzvp
}
optimize('bp86-d3', dertype='energy')Optimization followed by frequencies H2O HF/cc-pVDZ:
#! Optimization followed by frequencies H2O HF/cc-pVDZ
molecule h2o {
O
H 1 0.96
H 1 0.96 2 104.5
}
set basis cc-pVDZ
optimize('scf')
scf_e, scf_wfn = frequencies('scf', return_wfn=True, dertype=1)- PSI4 DFT functionals:https://psicode.org/psi4manual/4.0b5/dft_byfunctional.html
- PSI4 Basis sets by elements: https://psicode.org/psi4manual/master/basissets_byelement.html
- M. Bursch, J.-M. Mewes, A. Hansen, S. Grimme. Best-Practice DFT Protocols for Basic Molecular Computational Chemistry. Angew. Chem. Int. Ed. 2022, 61, e202205735. https://onlinelibrary.wiley.com/doi/full/10.1002/anie.202205735
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