Elsevier Science Home
Computer Physics Communications Program Library
Full text online from Science Direct
Programs in Physics & Physical Chemistry
CPC Home

[Licence| Download | New Version Template] afba_v1_0.tar.gz(42 Kbytes)
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_0
Distribution 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.

[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/.