Klaus Doll
University of Stuttgart
104 Papers
730 Citations
Klaus Doll is an academic researcher from University of Stuttgart. The author has contributed to research in topics: Ab initio & Density functional theory. The author has an hindex of 37, co-authored 100 publications. Previous affiliations of Klaus Doll include University of Turin & Daresbury Laboratory.
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Papers
The Molpro quantum chemistry package.
Hans-Joachim Werner,Peter J. Knowles,Frederick R. Manby,Joshua A. Black,Klaus Doll,Andreas Heßelmann,Daniel Kats,Andreas Köhn,Tatiana Korona,David A. Kreplin,Qianli Ma,Thomas F. Miller,Alexander O. Mitrushchenkov,Kirk A. Peterson,Iakov Polyak,Guntram Rauhut,Marat Sibaev +16 more
TL;DR: Molpro as mentioned in this paper is a general purpose quantum chemistry software package with a long development history, originally focused on accurate wavefunction calculations for small molecules but now has many additional distinctive capabilities that include, inter alia, local correlation approximations combined with explicit correlation, highly efficient implementations of single-reference correlation methods, robust and efficient multireference methods for large molecules, projection embedding, and anharmonic vibrational spectra.
Ab initio study of the vibrational spectrum and related properties of crystalline compounds; the case of CaCO3 calcite
Loredana Valenzano,F.J. Torres,Klaus Doll,Fabien Pascale,Claudio M. Zicovich-Wilson,Roberto Dovesi +5 more
TL;DR: The static and high frequency dielectric tensors, Bom effective charges, vibrational spectrum at the Γ point, TO-LO splitting and IR intensities of calcite CaCO 3 have been calculated with the periodic ab initio CRYSTAL program, with five different basis sets of increasing size and four different Hamiltonians as mentioned in this paper.
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Implementation of analytical Hartree-Fock gradients for periodic systems
Klaus Doll,Klaus Doll +1 more
TL;DR: The code CRYSTAL is now capable of calculating analytical derivatives with respect to nuclear coordinates for systems periodic in 0, 1, 2 and 3 dimensions and both closed-shell restricted and unrestricted Hartree–Fock gradients have been implemented.
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The CRYSTAL code, 1976-2020 and beyond, a long story.
Roberto Dovesi,Fabien Pascale,Bartolomeo Civalleri,Klaus Doll,Nicholas M. Harrison,Ian Bush,Philippe D'Arco,Yves Noël,Michel Rérat,Philippe Carbonniere,Mauro Causà,Simone Salustro,Valentina Lacivita,Bernard Kirtman,Anna Maria Ferrari,Francesco Silvio Gentile,Jacopo Baima,Mauro Ferrero,Raffaella Demichelis,Marco De La Pierre +19 more
TL;DR: CRYSTAL is a periodic ab initio code that uses a Gaussian-type basis set to express crystalline orbitals (i.e., Bloch functions) and can be used efficiently on high performance computing machines up to thousands of cores.
Implementation of analytical Hartree-Fock gradients for periodic systems
Klaus Doll,Klaus Doll +1 more
TL;DR: In this paper, the authors describe the implementation of analytical Hartree-Fock gradients for periodic systems in the code CRYSTAL, emphasizing the technical aspects of this task.
173