Vertical Excitation Energies in Solution via a Two-Time-Scale Solvation Model Coupled to Pair-Density Functional Theory
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The following information is contained in this repository PySCF checkpoint files PySCF output files OpenMolcas output files OpenMolcas molden orbitals PySCF example input scripts OpenMolcas example input scripts The code implementation lives in a fork of PySCF, on the pdft-pcm branch: https://github.com/arpanchoudhury/pyscf/tree/pdft-pcm
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Zenodo创建时间：
2026-08-16
