Programs in Physics & Physical Chemistry
|[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.|
External routines: MPFR library  and GMP library  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.
The method of solution is based on the algorithm developed in Ref. .
From seconds to days, depending on the size of the basis. The tests provided each take between 2 and 15 minutes to run.
|||K. Pachucki, Efficient approach to two-center exponential integrals with application to excited states of molecular hydrogen, Phys. Rev. A 88 (2013) 022507.|
|||The GNU Multiple Precision Floating-Point Library, http://www.mpfr.org/.|
|||The GNU Multiple Precision Arithmetic Library, https://gmplib.org/.|
|Disclaimer | ScienceDirect | CPC Journal | CPC | QUB|