README.md
1HelFEM -- Helsinki Finite Element Suite for atoms and diatomic molecules
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4HelFEM is a suite of programs for finite element calculations on atoms
5and diatomic molecules at the Hartree-Fock or density-functional
6levels of theory. Hundreds of functionals at the local spin density
7approximation (LDA), generalized gradient approximation (GGA), and
8meta-GGA levels of theory are supported.
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10The program has been described in the following three articles:
11* S. Lehtola, [Fully numerical Hartree‐Fock and density functional calculations. I. Atoms](http://doi.org/10.1002/qua.25945). Int. J. Quantum Chem. 2019, e25945. DOI: 10.1002/qua.25945. arXiv:1810.11651
12* S. Lehtola, [Fully numerical Hartree‐Fock and density functional calculations. II. Diatomic molecules](http://doi.org/10.1002/qua.25944). Int. J. Quantum Chem. 2019, e25944. DOI: 10.1002/qua.25944. arXiv:1810.11653
13* S. Lehtola, [Fully numerical calculations on atoms with fractional occupations and range-separated exchange functionals](http://doi.org/10.1002/qua.25944), Phys. Rev. A 101, 012516 (2020). DOI: 10.1103/PhysRevA.101.012516
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15The program can also be used to form starting potentials for molecular electronic structure calculations with the superposition of atomic potentials method described in [J. Chem. Theory Comput. 15, 1593 (2019)](http://doi.org/10.1021/acs.jctc.8b01089), as discussed in [J. Chem. Phys. 152, 144105 (2020)](http://doi.org/10.1063/5.0004046).
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17Compilation is straightforward with CMake. To compile, you have to set
18some variables in CMake.system, such as the directories where the
19Armadillo headers, and libxc headers and libraries reside, and how to
20link against LAPACK.
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22Susi Lehtola
232018-10-24
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