psi4 / packages

Package Name Access Summary Updated
psi4 None No Summary 2021-06-17
libxc public M.A.L. Marques's exchange-correlation functionals for density-functional theory 2021-06-17
psi4-dev public development support for Psi4 2021-06-10
psi4-rt public Optional run-time add-ons to Psi4 2021-06-10
v2rdm_casscf public E. DePrince's variational 2-RDM-driven CASSCF plugin to Psi4 2021-06-01
pint public Operate and manipulate physical quantities in Python 2021-05-21
qcengine public A wrapper for Quantum Chemistry engines that adheres to the MolSSI (molssi.org) QCSchema. 2021-05-17
qcelemental public QCElemental is a resource module for quantum chemistry containing physical constants and periodic table data from NIST and molecule handlers. 2021-05-17
psi4-docs public Psi4 HTML documentation 2021-05-04
qcdb public No Summary 2021-04-27
sphinx-psi-theme public theme for Psi4 Sphinx docs, derived from Cloud 2021-03-29
dftd4 public A generally applicable London dispersion correction 2021-03-23
openfermionpsi4 public Google's plugin allowing OpenFermion to interface with Psi4 2021-03-08
cirq public Google's python framework for creating, editing, and invoking Noisy Intermediate Scale Quantum (NISQ) circuits 2021-03-04
fockci public S. Houck's Fock-space CI (RAS-nSF-IP/EA) plugin to Psi4 2021-03-02
dftd3 None S. Grimme's dispersion correction for DFT, Hartree--Fock, and semi-empirical quantum chemical methods 2021-03-01
llvm-openmp public The OpenMP API supports multi-platform shared-memory parallel programming in C/C++ and Fortran. 2021-02-28
gcp public S. Grimme's geometrical counterpoise correction for DFT and Hartree--Fock quantum chemical methods 2021-02-26
pydantic public Data validation and settings management using python type hinting 2021-02-17
optking public A geometry optimizer for quantum chemistry. 2021-02-12
pybind11-headers public Seamless operability between C++11 and Python 2021-02-05
gau2grid public D.G.A. Smith's C library for fast computation of a Gaussian and its derivative on a grid 2021-01-27
pygau2grid public D.G.A. Smith's C-based python module for fast computation of a Gaussian and its derivative on a grid 2021-01-19
openfermion public Google's electronic structure package for quantum computers 2021-01-18
quimb public No Summary 2021-01-17
pcmsolver public R. Di Remigio's API for the Polarizable Continuum Model 2021-01-05
adcc public adcc: Seamlessly connect your program to ADC 2021-01-04
cppe public C++ and Python library for Polarizable Embedding calculations 2021-01-04
pycppe public C++ and Python library for Polarizable Embedding calculations 2021-01-04
pylibefp public L. A. Burns's python bindings to libefp 2020-12-16
libefp public I. Kaliman's parallel implementation of the Effective Fragment Potential (EFP) method 2020-12-16
snsmp2 public R. McGibbon's spin-network-scaled MP2 plugin to Psi4 2020-12-15
pychemps2 public python interface to S. Wouters' spin-adapted implementation of DMRG for ab initio quantum chemistry 2020-12-14
resp public A. Alenaizan's restrained electrostatic potential (RESP) plugin to Psi4 2020-12-13
libint2 public E. Valeev and J. Fermann's two-body Gaussian molecular integrals 2020-10-29
chemps2 None S. Wouters' spin-adapted implementation of DMRG for ab initio quantum chemistry 2020-10-08
ambit public J. Turney's C++ library for the implementation of tensor product calculations 2020-10-08
gdma public A. Stone's Gaussian distributed multipole analysis (GDMA) 2020-09-30
dkh public Wolf, Reiher, and Hess's Douglas-Kroll-Hess (DKH) relativistic correction 2020-09-30
miniforte public No Summary 2020-09-17
pybind11 public Seamless operability between C++11 and Python 2020-06-16
h5py public Read and write HDF5 files from Python 2020-05-06
hdf5 public HDF5 is a data model, library, and file format for storing and managing data 2019-11-07
postg public E. Johnson and A. Otero de la Roza's exchange-hold dipole moment (XDM) dispersion correction for DFT 2019-08-15
mp2d public C. Greenwell's dispersion correction for MP2 quantum chemical method 2019-07-03
pylibefp-docs public No Summary 2019-05-16
gpu_dfcc public E. DePrince's GPU-accelerated coupled-cluster with density fitting plugin to Psi4 2019-04-28
dataclasses public An implementation of PEP 557: Data Classes 2019-04-12
libint public E. Valeev and J. Fermann's two-body Gaussian molecular integrals 2019-04-07
psi4-lt-mp public link-time quantum chemistry add-ons for Psi4 2019-02-01

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