scholarly journals Sustainable packaging of quantum chemistry software with the Nix package manager

Author(s):  
Markus Kowalewski ◽  
Phillip Seeber
Author(s):  
Markus Kowalewski ◽  
Phillip Seeber

The installation of quantum chemistry software packages is commonly done manually and can be a time-consuming and complicated process. An update of the underlying Linux system requires a reinstallation in many cases and can quietly break software installed on the system. In this paper, we present an approach that allows for an easy installation of quantum chemistry software packages, which is also independent of operating system updates. The use of the Nix package manager allows building software in a reproducible manner, which allows for a reconstruction of the software for later reproduction of scientific results. The build recipes that are provided can be readily used by anyone to avoid complex installation procedures.


1958 ◽  
Vol 17 (3_4) ◽  
pp. 279-280
Author(s):  
Th. Förster
Keyword(s):  

1975 ◽  
Vol 95 (4-6) ◽  
pp. 318-319
Author(s):  
W. A. Bingel
Keyword(s):  

2000 ◽  
Author(s):  
Vassiliki-Alexandra Glezakou
Keyword(s):  

1986 ◽  
Vol 51 (4) ◽  
pp. 731-737
Author(s):  
Viliam Klimo ◽  
Jozef Tiňo

Geometry and energy parameters of the individual dissociation intermediate steps of CH4 molecule, parameters of the barrier to linearity and singlet-triplet separation of the CH2 molecule have been calculated by means of the UMP method in the minimum basis set augmented with the bond functions. The results agree well with experimental data except for the geometry of CH2(1A1) and relatively high energy values of CH(2II) and CH2(1A1) where the existence of two UHF solutions indicates a necessity of description of the electronic correlation by more exact methods of quantum chemistry.


1995 ◽  
Vol 60 (4) ◽  
pp. 527-536 ◽  
Author(s):  
Martin Breza ◽  
Alena Manová

Using semiempirical MNDO method of quantum chemistry the optimal geometries and corresponding electronic structures of [Pb3(OH)n]6-n model systems as well as of their hydrated [Pb3(OH)n(H2O)8-n]6-n analogues (n = 4, 5) are investigated. The most stable trinuclear lead(II) complexes present in aqueous solutions correspond to cyclo-(μ3-OH)(μ2-OH)3Pb32+, Pb(μ-OH)2Pb(μ-OH)2Pb2+, cyclo-(μ3-OH)2(μ2-OH)3Pb3+, Pb(OH)(μ-OH)2Pb(μ-OH)Pb(OH)+ and Pb(OH)(μ-OH)2Pb(μ-OH)2Pb+ systems. The key role of OH bridges (by vanishing direct Pb-Pb bonds) on the stability of individual isomers is discussed.


Sign in / Sign up

Export Citation Format

Share Document