27 results for “topic:excited-states”
Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
The source of the votca-csg and xtp packages
std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DFT, and SF-Xs-TD-DFT)
GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in complex molecular systems
sTDA-xTB Hamiltonian for ground state
QUESTDB: A Database of Highly-Accurate Excitation Energies
No description provided.
Neural network class for molecular dynamics to predict potential energy, forces and non-adiabatic couplings.
Parsing and plotting of excited state calculations from Gaussian/Turbomole/ORCA.
Combining SchNet, PaiNN and SHARC – Bridging the Gap between Machine Learning and Photoinduced Dynamics
A code for excited state properties calculations on real-space grids
SEMIEMP:Open source code for semiempirical qunatum chemistry calculations
Wavefunction overlaps between CI-functions in python.
No description provided.
Chebyshev propagator for RT-TDDFT module in NWChem
Simulate and evaluate noise effects on optical diffusion measurements in time-resolved microscopy.
Repository associated with article "A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors"
N/D diabatiziation of adiabatic potential energy curves.
Analytic description of the inflationary perturbations after a sharp feature in three-field inflation. See the corresponding paper at https://arxiv.org/abs/2409.09023.
Message-Passing Δ-ML with Electronically Informed Descriptors. Using ZINDO Semi-Empirical excited state calculations to predict M06 TDDFT level S1 energies
Several useful scripts for Gaussian rigid/relaxed scan calculations
This is the code of the paper "Excitations of quantum many-body systems via purified ensembles", Phys. Rev. Lett. 129, 066401 (2022).
A self-consistent QM/MM method to account for the polarization energy of charges or excitons in the solid phase.
create DNA/dye structures, perform AMBER MD and analyze trajectory data classically and quantum-mechanically (pyscf)
Tools for studying excited state energy surfaces based on the ORCA program
This repository contains all the scripts I have used in my daily work as a researcher in computational chemistry
"xstd" is a simple command-line tool used for statistical analysis of data. It provides basic functions for calculating standard deviation and other descriptive statistics.