John-zzh / pyscf_TDDFT_risLinks
efficient TDDFT-ris based on MOKIT and PySCF
☆17Updated 4 months ago
Alternatives and similar repositories for pyscf_TDDFT_ris
Users that are interested in pyscf_TDDFT_ris are comparing it to the libraries listed below
Sorting:
- a demonstration of Davidson eigensolver for TDA and TDDFT problem based on PySCF☆11Updated 9 months ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 8 years ago
- A general purpose library to study vibrational problems using diffusion monte carlo☆17Updated 9 months ago
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Updated 2 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆30Updated 2 years ago
- ☆10Updated 4 months ago
- Natural-orbital Functional based on PySCF☆10Updated 10 months ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆17Updated last week
- MRH's research code☆25Updated 2 weeks ago
- An example to implement PBC SCF☆14Updated 6 years ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Updated last year
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆16Updated 4 years ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆37Updated 3 weeks ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- Symbolic manipulation of operator strings for quantum chemistry☆21Updated 2 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆33Updated 3 months ago
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- RPMD and rate constant calculations on black-box potential energy surfaces☆14Updated 2 weeks ago
- adcc: Seamlessly connect your program to ADC☆36Updated last week
- Pythonic electronic structure theory.☆17Updated 3 weeks ago
- ☆32Updated 8 months ago
- Automatic MR based on PySCF☆13Updated 3 weeks ago
- ☆30Updated last year
- Coupled-cluster package written in Python.☆41Updated last month
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆18Updated 4 years ago
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Updated 4 years ago
- Hartree-Fock Python☆18Updated 2 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated last year
- General Reference Configuration Interaction package☆14Updated 3 weeks ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆26Updated 4 months ago