susilehtola

Theoretical physics PhD working in computational / quantum chemistry.

University of HelsinkiHelsinki, Finland

Pinned Repositories

adcc
adcc: Seamlessly connect your program to ADC
Language:Python0 1 00
AI_ENERGIES
Ab Initio Energies
Language:Roff0 1 00
basis_set_exchange
A repository for quantum chemistry basis sets
Language:Python1 1 00
clusterdec
Cluster decomposition
Language:C++1 2 00
cmdline
A Command Line Parser
Language:C++1 2 00
erkale
ERKALE -- HF/DFT from Hel
Language:C++46 6 2715
fosschemistry
Computational chemistry with free and open source software
Language:Gnuplot17 3 03
HelFEM
Finite element methods for electronic structure calculations on small systems
Language:C++33 4 511
OpenOrbitalOptimizer
Open Orbital Optimizer
Language:C++7 7 72
x2dhf
Two-Dimensional Finite Difference Hartree-Fock Program
Language:Fortran11 4 1413

susilehtola's Repositories

susilehtola/erkale
ERKALE -- HF/DFT from Hel
Language:C++46 6 2715
susilehtola/HelFEM
Finite element methods for electronic structure calculations on small systems
Language:C++33 4 511
susilehtola/fosschemistry
Computational chemistry with free and open source software
Language:Gnuplot17 3 03
susilehtola/x2dhf
Two-Dimensional Finite Difference Hartree-Fock Program
Language:Fortran11 4 1413
susilehtola/OpenOrbitalOptimizer
Open Orbital Optimizer
Language:C++7 7 72
susilehtola/basis_set_exchange
A repository for quantum chemistry basis sets
Language:Python1 1 00
susilehtola/clusterdec
Cluster decomposition
Language:C++1 2 00
susilehtola/adcc
adcc: Seamlessly connect your program to ADC
Language:Python0 1 00
susilehtola/AMBiT
Language:C++0 1 00
susilehtola/aquarius
Aquarius is a parallel quantum chemistry package built on the Cyclops Tensor Framework which provides high-performance structured tensor operations. Aquarius is primarily focused on iterative methods such as CC, CI, and EOMCC.
Language:C++1 0
susilehtola/bagel
Brilliantly Advanced General Electronic-structure Library
Language:C++1 0
susilehtola/crest
Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
Language:Fortran1 0
susilehtola/ExchCXX
Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++
Language:C++1 0
susilehtola/GauXC
GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham density function theory (KS-DFT) on heterogenous architectures.
Language:C++1 0
susilehtola/IntegratorXX
Language:C++1 0
susilehtola/IQmol
IQmol is an open source molecular editor and visualization package
Language:C++2 0
susilehtola/IQmol3
IQmol version 3
Language:C++1 0
susilehtola/libintx
Language:C++1 0
susilehtola/MACIS
A modern C++ library for high-performance configuration interaction methods
Language:C++1 0
susilehtola/mrchem
MultiResolution Chemistry
Language:C++2 0
susilehtola/mrcpp
MultiResolution Computation Program Package
Language:C++1 0
susilehtola/pennylane
PennyLane is a cross-platform Python library for differentiable programming of quantum computers. Train a quantum computer the same way as a neural network.
Language:Python1 0
susilehtola/psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Language:C++2 0
susilehtola/psi4numpy
Combining Psi4 and Numpy for education and development.
Language:Jupyter Notebook1 0
susilehtola/pyscf
Python module for quantum chemistry
Language:Python2 0
susilehtola/pyscf-doc
pyscf-doc
Language:TeX1 0
susilehtola/scipy
SciPy library main repository
Language:Python1 0
susilehtola/susilehtola.github.io
Build a Jekyll blog in minutes, without touching the command line.
Language:SCSS2 0
susilehtola/xcfun
XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
Language:C++1 0
susilehtola/xtb
Semiempirical Extended Tight-Binding Program Package
Language:Fortran1 0