Simple pythonic API to define your input. [0.0, 0.0, 0.9]], symbols= ['H', 'H'], charge=0, multiplicity=1) qc_input = QchemInput (molecule, jobtype='sp', exchange='hf', basis='6-31G') …

PyQchem in a python interface for Q-Chem, a popular general-purpose quantum chemistry maintained and distributed by Q-Chem, Inc., located in Pleasanton, California, USA. PyQchem …

PyQchem is python interface for Q-Chem. It allows to create Q-Chem inputs, execute Q-Chem from python, parse its outputs and store the results in convenient python dictionaries. This is …

Jan 23, 2025 · We introduce the first version of GPU4PySCF, a module that provides GPU acceleration of methods in PySCF. As a core functionality, this provides a GPU …

Q-Chem is a comprehensive ab initio quantum chemistry package for accurate predictions of molecular structures, reactivities, and vibrational, electronic and NMR spectra. You first need …

Mar 3, 2025 · Simple pythonic API to define your input. Link calculations in powerful workflows. Custom basis support. Handle qchem errors.

This initiative aims to advance quantum chemistry calculations on GPUs by focusing on several key areas: 1) Prioritizing density fitting algorithms, which are inherently more GPU-friendly, …

Tangelo is an open-source Python package maintained by SandboxAQ, focusing on the development of quantum chemistry simulation workflows on quantum computers. It was …

We implemented Shor's Algorithm in this project. The quantum part of the algorithm, i.e. the phase estimation subroutine, is implemented in Q# programming language, and we …

Apr 15, 2024 · With the improved design that makes it easy to integrate with the Python and PySCF ecosystem, GPU4PySCF is natural choice that we can now recommend for many …