This is a fork of the repository Yang Laboratory/losc, maintained by Ye Li, a graduate student in Chen Li's Research Group at Peking University. Email me (pkupkupku@pku.edu.cn) if you have any question.
- Now one can solve losc-tddft/tda equations by direct diagonalization.
- Now one can directly apply solvent model to LOSC (TD)SCF objects in PySCF.
- Implemented LOSC for linear-response TDDFT calculations.
- Added LOSC1 and LOSC2 curvatures for range-separated functionals (further improvement is required for enhanced accuracy).
- Resolved several issues, including:
- Incompatibility of SCF-LOSC with PySCF version 2.5.0 or higher.
- The \tau parameter modification for Curvature2 not being effective.
- Currently, all the above changes apply only to the PySCF module; corresponding updates for the Psi4 module are still pending.
- This fork does not include the FMOL analysis released on July 4, 2024, in the original repository.
- Please refer to the
example_tddftfolder for examples of using LOSC in LR-TDDFT calculations.
- Li, Y.; Li, C. Submitted to J. Chem. Theory Comput..
For installation and usage of ground-state LOSC, refer to the original README below.
LOSC is a newly developed method in Weitao Yang's Research group to solve the delocalization error for the density functional theory (DFT) in quantum chemistry.
- This project provides libraries with interfaces for popular programming languages in quantum chemistry, including C, C++ and Python, for the developers who would be interested to implement the LOSC method in their favorite quantum chemistry packages. These libraries provide the functionalities to perform the essential calculations of the LOSC method, such as constructing the LOs, LOSC curvature matrix, and LOSC corrections.
- This project provides the implementation of LOSC method in an open-source quantum chemistry package, psi4, with its Python interface. If you are a user of psi4, you can directly use this library with psi4 to perform LOSC calculations.
The manual and documentation are available at https://yang-laboratory.github.io/losc/. Refer to the website for the instructions of installation and usage.
- Li, C.; Zheng, X.; Su, N. Q.; Yang, W. Localized Orbital Scaling Correction for System- atic Elimination of Delocalization Error in Density Functional Approximations. Natl. Sci. Rev. 2018, 5, 203−215. 203-215.
- Su, N. Q.; Mahler, A.; Yang, W. Preserving Symmetry and Degeneracy in the Localized Orbital Scaling Correction Approach. J. Phys. Chem. Lett. 2020, 11, 1528−1535.
- Mei, Y.; Chen, Z.; Yang, W. Self-Consistent Calculation of the Localized Orbital Scaling Correction for Correct Electron Densities and Energy-Level Alignments in Density Functional Theory. J. Phys. Chem. Lett. 2020, 11, 23, 10269–10277.