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psi4
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None |
No Summary
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2024-09-28 |
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libint
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public |
Libint is E. Valeev's library for the evaluation of molecular integrals of many-body operators over Gaussian functions
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2024-02-08 |
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libint2
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public |
E. Valeev and J. Fermann's two-body Gaussian molecular integrals
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2024-02-08 |
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qcelemental
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public |
QCElemental is a resource module for quantum chemistry containing physical constants and periodic table data from NIST and molecule handlers.
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2023-11-02 |
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qcengine
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public |
A wrapper for Quantum Chemistry engines that adheres to the MolSSI (molssi.org) QCSchema.
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2023-11-02 |
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sphinx-psi-theme
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public |
theme for Psi4 Sphinx docs, derived from Cloud
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2023-09-27 |
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psi4-dev
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public |
Development support for Psi4
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2023-07-13 |
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libecpint
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public |
A C++ library for the efficient evaluation of integrals over effective core potentials.
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2023-06-18 |
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mdsapt
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public |
SAPT Calculations for MDAnalysis
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2023-06-18 |
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libtensorlight
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public |
C++ library for tensor computations
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2023-06-16 |
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dftd4
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public |
A generally applicable London dispersion correction
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2023-06-16 |
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llvm-openmp
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public |
The OpenMP API supports multi-platform shared-memory parallel programming in C/C++ and Fortran.
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2023-06-16 |
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cirq
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public |
Google's python framework for creating, editing, and invoking Noisy Intermediate Scale Quantum (NISQ) circuits
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2023-06-16 |
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quimb
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public |
No Summary
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2023-06-16 |
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miniforte
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public |
No Summary
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2023-06-16 |
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pybind11-headers
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public |
Seamless operability between C++11 and Python
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2023-06-16 |
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fockci
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public |
S. Houck's Fock-space CI (RAS-nSF-IP/EA) plugin to Psi4
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2023-06-16 |
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optking
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public |
A geometry optimizer for quantum chemistry.
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2023-06-16 |
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adcc
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public |
adcc: Seamlessly connect your program to ADC
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2023-06-16 |
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postg
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public |
E. Johnson and A. Otero de la Roza's exchange-hold dipole moment (XDM) dispersion correction for DFT
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2023-06-16 |
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pycppe
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public |
C++ and Python library for Polarizable Embedding calculations
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2023-06-16 |
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cppe
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public |
C++ and Python library for Polarizable Embedding calculations
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2023-06-16 |
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dataclasses
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public |
An implementation of PEP 557: Data Classes
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2023-06-16 |
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pydantic
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public |
Data validation and settings management using python type hinting
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2023-06-16 |
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openfermionpsi4
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public |
Google's plugin allowing OpenFermion to interface with Psi4
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2023-06-16 |
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mp2d
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public |
C. Greenwell's dispersion correction for MP2 quantum chemical method
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2023-06-16 |
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helpme
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public |
A. Simmonett's efficient library for particle mesh Ewald
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2023-06-16 |
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psi4-docs
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public |
Psi4 HTML documentation
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2023-06-16 |
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pylibefp-docs
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public |
No Summary
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2023-06-16 |
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pygau2grid
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public |
D.G.A. Smith's C-based python module for fast computation of a Gaussian and its derivative on a grid
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2023-06-16 |
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def
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public |
No Summary
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2023-06-16 |
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abc
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public |
No Summary
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2023-06-16 |
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tracker
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public |
No Summary
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2023-06-16 |
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openfermion
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public |
Google's electronic structure package for quantum computers
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2023-06-16 |
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gpu_dfcc
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public |
E. DePrince's GPU-accelerated coupled-cluster with density fitting plugin to Psi4
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2023-06-16 |
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resp
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public |
A. Alenaizan's restrained electrostatic potential (RESP) plugin to Psi4
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2023-06-16 |
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jsonpickle
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public |
Python library for serializing any arbitrary object graph into JSON. It can take almost any Python object and turn the object into JSON. Additionally, it can reconstitute the object back into Python.
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2023-06-16 |
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hungarian
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public |
Hungarian/Munkres algorithm for the linear assignment problem, in Python
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2023-06-16 |
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h5py
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public |
Read and write HDF5 files from Python
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2023-06-16 |
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hdf5
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public |
HDF5 is a data model, library, and file format for storing and managing data
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2023-06-16 |
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snsmp2
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public |
R. McGibbon's spin-network-scaled MP2 plugin to Psi4
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2023-06-16 |
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libxc
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public |
M.A.L. Marques's exchange-correlation functionals for density-functional theory
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2023-06-16 |
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pint
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public |
Operate and manipulate physical quantities in Python
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2023-06-16 |
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psi4-rt
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public |
Optional run-time add-ons to Psi4
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2023-06-16 |
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pylibefp
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public |
L. A. Burns's python bindings to libefp
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2023-06-16 |
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gcp
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public |
S. Grimme's geometrical counterpoise correction for DFT and Hartree--Fock quantum chemical methods
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2023-06-16 |
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deepdiff
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public |
Deep Difference and Search of any Python object/data.
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2023-06-16 |
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libefp
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public |
I. Kaliman's parallel implementation of the Effective Fragment Potential (EFP) method
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2023-06-16 |
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pybind11
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public |
Seamless operability between C++11 and Python
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2023-06-16 |
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gau2grid
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public |
D.G.A. Smith's C library for fast computation of a Gaussian and its derivative on a grid
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2023-06-16 |
