Macs in Chemistry

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DIRAC19 released

 

DIRAC : Program for Atomic and Molecular Direct Iterative Relativistic All-electron Calculations

The DIRAC program computes molecular properties using relativistic quantum chemical methods. It is named after P.A.M. Dirac, the father of relativistic electronic structure theory.

  • EOMCC - core excitation and ionization energies via core-valence separation using projectors in RELCC (Avijit Shee, Andre Gomes, Marta Lopez Vidal). Manual: see keywords under "*CCPROJ"
  • Python interface of DIRAC with Openfermion (Bruno Senjean) to perform relativistic quantum chemistry calculations simulated on a quantum computer .
  • Nuclear Spin-Rotation tensors. Contributors: I. Agustin Aucar and Trond Saue. Reference: I. A. Aucar, S. S. Gómez, M. C. Ruiz de Azúa, and C. G. Giribet Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei.J. Chem. Phys. 136 (2012) 204119. Manual: ".SPIN-R" Tutorial: Nuclear spin-rotation constants.
  • Nuclear Magnetic-Quadrupole-Moment interaction constant in KRCI (Malaya K. Nayak). Reference: T. Fleig, M. K. Nayak and M. G. Kozlov TaN, a molecular system for probing P,T-violating hadron physics.Phys. Rev. A 93 (2016) 012505

Mac/Unix install

DIRAC is configured using CMake , typically via the setup script, and subsequently compiled using make (or gmake). The setup script is a useful front-end to CMake.


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