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quickstart [2023/11/22 18:14] – Fix typos qianliquickstart [2024/10/30 11:48] (current) – [Convergence thresholds] doll
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 gthresh,energy=1.d-6     !convergence threshold for energy. gthresh,energy=1.d-6     !convergence threshold for energy.
                          !This affects all iterative methods                          !This affects all iterative methods
 +                         !In HF, the value is further divided by 100 to achieve good enough
 +                         !convergence for subsequent correlation calculations; in DFT, it is divided by 10
 gthresh,orbital=1.d-5    !convergence threshold for orbitals. gthresh,orbital=1.d-5    !convergence threshold for orbitals.
                          !This affects scf only                          !This affects scf only