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HPQC-LABS / pyscf Public

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Pull requests: HPQC-LABS/pyscf

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Add ddm_tol as convergence threshold for density matrix

#4 opened Sep 24, 2024 by JaafarMehrez

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Changed sym_pos=True to assume_a='pos' to solve compatibility issues …

#3 opened Jun 28, 2023 by sichaox

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Added aug-cc-pcvxz files to gto/basis

#2 opened May 18, 2023 by xisen-w

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Add scripts to read go database

#1 opened Apr 10, 2023 by vandan-revanur

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