XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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Use of Mixed Plane-Wave and Gaussian Basis Sets in Electron Scattering Theory and Mainstream Quantum Chemistry
Petr Carsky
J. Heyrovsky Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Prague, Czech Republic
In approaches to electron scattering by polyatomic molecules there is a need to evaluate integrals of the types (kk’|gg’), (kg|k’g’) and (kg|g’g’’), where k symbols stand for plane-wave functions and g’s are gaussians. Fűsti-Molnár and Pulay1 came with an idea that the use of mixed plane-wave and Gaussian basis sets may also be profitable in the mainstream quantum chemistry, claiming that „modern computers have overcome the severe memory limitations of their predecessors, and thus alternative basis sets such as plane waves are becoming attractive alternatives“. The purpose of this contribution is to show that progress achieved2 in efficient evaluation of Coulomb integrals (kk’|gg’) in electron scattering theory may also be profitable for the mainstream quantum chemistry.


1. L. Fűsti-Molnár, P. Pulay: J. Chem. Phys. 116, 7795 (2002).
2. P. Čársky: J. Phys.B 43, 175203,175204 (2010).


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