0000000000001547
AUTHOR
Renzo Cimiraglia
showing 5 related works from this author
The Dalton quantum chemistry program system
2013
Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, MOller-Plesset, confi ...
Energy and radiative properties of the low-lying NaRb states
2001
D 1 P ‐B 1 P transition dipole moments, as well as nonadiabatic L-uncoupling matrix elements between the examined 1 P and four lowest 1 S 1 states for both 23 Na 85 Rb and 23 Na 87 Rb isotopomers. The relevant MPPT ab initio matrix elements and energy curves were converted by means of the approximate sum rule to radiative lifetimes and L-doubling constants ( q factors! for the particular rovibronic levels of the B 1 P and D 1 P states. The theoretical lifetimes agree well with their experimental counterparts for both B 1 P and D 1 P states. The q factor estimates obtained in the singlet-singlet approximation are in good agreement with the experimental ones for the D 1 P(1<v8<12;7<J8<50) lev…
Code Interoperability and Standard Data Formats in Quantum Chemistry and Quantum Dynamics: The Q5/Q5cost Data Model
2014
Code interoperability and the search for domain-specific standard data formats represent critical issues in many areas of computational science. The advent of novel computing infrastructures such as computational grids and clouds make these issues even more urgent. The design and implementation of a common data format for quantum chemistry (QC) and quantum dynamics (QD) computer programs is discussed with reference to the research performed in the course of two Collaboration in Science and Technology Actions. The specific data models adopted, Q5Cost and D5Cost, are shown to work for a number of interoperating codes, regardless of the type and amount of information (small or large datasets) …
Ab initio quasi-relativistic calculations on angular momentum and magnetic couplings of molecular electronic states.
2002
Abstract We formulate an ab initio method of quasirelativistic calculations on angular momentum and magnetic transition matrix elements between adiabatic electronic states of molecules. Our approach is based on the construction of a state-selective effective Hamiltonian and transition density matrices by means of the multireference many-body perturbation theory. Pilot applications to the evaluation of B 0 + u → B ″1 u predissociation matrix elements in I 2 and interactions in the B 0 + u ∼ B 1 u complex of Te 2 are reported.
The problem of interoperability: A common data format for quantum chemistry codes
2007
A common format for quantum chemistry (QC), enhancing code interoperability and communication between different programs, has been designed and implemented. An XML-based format, QC-ML, is presented for representing quantities such as geometry, basis set, and so on, while an HDF5-based format is presented for the storage of large binary data files. Some preliminary applications that use the format have been implemented and are also described. This activity was carried out within the COST in Chemistry D23 project “MetaChem,” in the Working Group “A meta-laboratory for code integration in ab initio methods.” © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007