State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More

State of the Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More, Volume 79 in the Advances in Quantum Chemistry series, presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry and biology. Chapters in this new release include Computing accurate molecular properties in real space using multiresolution analysis, Self-consistent electron-nucleus cusp correction for molecular orbitals, Correlated methods for computational spectroscopy, Potential energy curves for the NaH molecule and its cation with the cock space coupled cluster method, and much more.

Autorentext
Born in Aberystwyth, Wales and educated at Trinity College Cambridge, Philip Hoggan has always been French and British. After a mathematical chemistry background, he has studied a number of theoretical systems, with a DSc by research obtained in 1991 at Nancy, France on the way physical interaction between molecules and solid surfaces is a precursor to catalysis. This was treated entirely on the basis of Quantum Mechanics and applied, first to cis-trans butadiene isomerization on alumina and then a number of 'organic' reactions.
The first lectureship was at Caen, Normandy from 1992. This period led to some fundamental research of ab initio Slater electronic structure calculations for more than 3 atoms. The first related code STOP was published in February 1996 after much work by a postdoctoral fellow A. Bouferguène, now Professor at U Alberta. After continuing to study catalytic systems at Caen, from a theoretical viewpoint, Philip Hoggan was appointed to the Chair of Theoretical Chemistry in Clermont from May 1998. This is still essentially his teaching position, although research interests have switched to solid-state (surface) physics joining the Pascal Institute for physics in Clermont from 2005. This followed a visiting professor stay of 18 months at Tallahassee, Florida in Theoretical Physics.
Research emphasis has shifted from the STOP era (where the problem was solved by Coulomb Resolution in 2008) to Quantum Monte Carlo (QMC). The CNRS paid leave for a couple of years for Philip Hoggan to learn about this technique from Cyrus Umrigar, Julien Toulouse, Michel Caffarel and others. Of course, it eventually led to a project to calculate catalytic reactions on metal surfaces that was initiated by G-J Kroes (Leiden, NL) and his ERC in 2014. K Doblhoff-Dier arrived in Clermont for a ground-breaking research fellowship and each of us continues to produce very accurate work e.g. on hydrogen (production and dissociation on metals), as a clean fuel for renewable energy.
Now, in 2023 we enter the 400th anniversary of Blaise Pascal's birth. He invented calculators, some of which are in the Clermont museum. It is wonderful to work in the institute that bears his name conducting QMC on catalytic hydrogen synthesis on super-calculators: the tools that trace their roots to his 'Pascaline'.
Philip Hoggan is married and has twin daughters. Lorenzo Ugo Ancarani is at Université de Lorraine, Metz, France

Inhalt
1. Computing accurate molecular properties in real space using multiresolution analysis * Florian A. Bischoff

• 2. Hypergeometric orthogonal polynomials as expansion basis sets for atomic and molecular orbitals: The Jacobi ladder
  * Cecilia Coletti, Vincenzo Aquilanti and Federico Palazzetti
• 3. Two-dimensional Sturmian basis set for bound state calculations
  * Juan Martin Randazzo and Lorenzo Ugo Ancarani
• 4. Normalizing cluster wavefunctions in the interstitial region within the muffin-tin approximation
  * Daniel Gebremedhin, Charles Weatherford and Brian Wilson
• 5. Self-consistent electron-nucleus cusp correction for molecular orbitals
  * Pierre-Francois Loos, Anthony Scemama and Michel Caffarel
• 6. Configuration interaction study of the 3P ground and low-lying states of the boron anion: The boron electron affinity
  * María Belén Ruiz
• 7. Advances in approximate natural orbital functional theory
  * Ion Mitxelena, Mario Piris and Jesus M. Ugalde
• 8. Collision processes in atoms and molecules using effective potentials
  * Alejandra M.P. Mendez, Dario M. Mitnik and Jorge E. Miraglia
• 9. Unified construction of Fermi, Pauli, and exchange-correlation potentials
  * Viktor N. Staroverov and Egor Ospadov
• 10. Potential energy curves of the NaH molecule and its cation with the Fock space coupled cluster method * Artur Lison, Monika Musial and Stanislaw A. Kucharski
• 11. An analysis of the performance of coupled cluster methods for K-edge core excitations and ionizations using standard basis sets * Johanna P. Carbone, Lan Cheng, Rolf H. Myhre, Devin Matthews, Henrik Koch and Sonia Coriani
• 12. Determination of electronic couplings in the singlet fission process using a nonorthogonal configuration interaction approach * Luis Enrique Aguilar Suarez, R. K. Kathir, Enrico Siagri, Remco W. A. Havenith and Shirin Faraji

• **

  13. Diagnosis of two evaluation paths to density-based descriptors of molecular electronic transitions * Gabriel Breuil, Kaltrina Shehu, Elise Lognon, Sylvain Pitie, Benjamin Lasorne

  and Thibaud Etienne

• 14. Physisorption energy of H and H2 on clean Pt(111) as a useful surface energy reference in Quantum Monte Carlo calculation * Rajesh O. Sharma and Philip E. Hoggan

• **

  15. Stability after confinement of the H atom * Milagros F. Morcillo, Enrique F. Borja, Jose M. Alcaraz-Pelegrina and

  Antonio Sarsa *