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
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
CPCM-X
Extended conductor-like polarizable continuum solvation model
Language:Fortran1 0 00
erkale
ERKALE -- HF/DFT from Hel
Language:C++48 6 2716
fosschemistry
Computational chemistry with free and open source software
Language:Gnuplot16 3 03
HelFEM
Finite element methods for electronic structure calculations on small systems
Language:C++35 4 511
OpenOrbitalOptimizer
Open Orbital Optimizer
Language:C++10 7 92
x2dhf
Two-Dimensional Finite Difference Hartree-Fock Program
Language:Fortran13 4 1411

susilehtola's Repositories

susilehtola/erkale
ERKALE -- HF/DFT from Hel
Language:C++48 6 2716
susilehtola/HelFEM
Finite element methods for electronic structure calculations on small systems
Language:C++35 4 511
susilehtola/OpenOrbitalOptimizer
Open Orbital Optimizer
Language:C++10 7 92
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/CPCM-X
Extended conductor-like polarizable continuum solvation model
Language:Fortran1 0 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/cp2k
Quantum chemistry and solid state physics software package
susilehtola/crest
Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
Language:Fortran1 0
susilehtola/erc-latex-template
LaTeX template for ERC proposals
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/IQmol3
IQmol version 3
Language:C++1 0
susilehtola/libint
Libint: high-performance library for computing Gaussian integrals in quantum mechanics
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/ORCA4wB97X-3c
Now obsolete since 0RCA6: Fortran script for setting up a ωB97X-3c calculation with ORCA.
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/pyscf
Python module for quantum chemistry
Language:Python2 0
susilehtola/pyscf-doc
pyscf-doc
Language:TeX1 0
susilehtola/QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema).
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