Browsing by Author "Cencek, Wojciech"
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Item Exponentially correlated Gaussian functions in variational calculations. The EF singlet-Sigma-g-+ state of hydrogen molecule(scientific Publishers OWN, 2004) Komasa, Jacek; Cencek, WojciechThe Born-Oppenheimer (BO) potential energy curve, the adiabatic and the relativistic corrections for the EF state of the hydrogen molecule are calculated for the internuclear distances ranging from 0.01 to 20 bohr. 600-term variational expansions of exponentially correlated Gaussian (ECG) functions are used. The BO energies and the adiabatic corrections are more accurate than previously reported and the relativistic calculations confirm existing literature values.Item On the acceleration of the convergence of singular operators in Gaussian basis sets(AMERICAN INSTITUTE OF PHYSICS, 2005-05-08) Pachucki, Krzysztof; Cencek, Wojciech; Komasa, JacekGaussian type wave functions do not reproduce the interparticle cusps which result in a slow convergence of the expectation values of the operators involved in calculations of the relativistic and QED energy corrections. Methods correcting this deficiency are the main topic discussed in this paper. Benchmark expectation values of the singular operators for several few-electron systems are presented.