Computer Physics Communications Program LibraryPrograms in Physics & Physical Chemistry |

[Licence| Download | New Version Template] afba_v1_0.tar.gz(42 Kbytes) | ||
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Manuscript Title: H2SOLV: Fortran solver for diatomic molecules in explicitly correlated exponential basis | ||

Authors: K. Pachucki, V. A. Yerokhin | ||

Program title: H2SOLV | ||

Catalogue identifier: AFBA_v1_0Distribution format: tar.gz | ||

Journal reference: Comput. Phys. Commun. 208(2016)162 | ||

Programming language: Fortran 90. | ||

Computer: PCs or higher performance computers. | ||

Operating system: Linux / Unix. | ||

Has the code been vectorised or parallelized?: Yes | ||

RAM: From several Mbytes to several Gbytes, depending on the size of the basis. | ||

Keywords: Schrödinger equation, explicitly correlated basis set, hydrogen molecule. | ||

Classification: 2.1. | ||

External routines: MPFR library [2] and GMP library [3] need to be pre-installed on the computer. | ||

Nature of problem:Numerical solution of the two-center two-electron Schrödinger equation within the Born-Oppenheimer approximation using the explicitly correlated basis set of Kolos-Wolniewicz functions. | ||

Solution method:The method of solution is based on the algorithm developed in Ref. [1]. | ||

Running time:From seconds to days, depending on the size of the basis. The tests provided each take between 2 and 15 minutes to run. | ||

References: | ||

[1] | K. Pachucki, Efficient approach to two-center exponential integrals with application to excited states of molecular hydrogen, Phys. Rev. A 88 (2013) 022507. | |

[2] | The GNU Multiple Precision Floating-Point Library, http://www.mpfr.org/. | |

[3] | The GNU Multiple Precision Arithmetic Library, https://gmplib.org/. |

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