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Authors

Trond Saue
http://dirac.ups-tlse.fr/saue
general structure, closed-shell Hartree-Fock, density functional theory module, quaternion symmetry scheme, wave function analysis (mulliken/projection/visualization), expectation values, linear response module


Lucas Visscher
http://www.chem.vu.nl/~visscher/
general structure, relativistic coupled cluster methods, Lévy-Leblond equation, spinfree Dirac equation, 4-index transformation module, direct CI module (from MOLFDIR)


Hans Jørgen Aa. Jensen
http://www.sdu.dk/staff/hjj.aspx
general structure, quaternion symmetry scheme, linear response module, quadratic response module, open-shell Hartree-Fock, Kramers-restricted MCSCF, 4c ESR, parallellization of CI, London orbitals NMR, two-step X2C (BSSinf, DKHinf), administrator


Radovan Bast
http://bast.fr
SDFT linear and quadratic response, higher order response properties, visualization, PV NMR properties, XC evaluation, cmake framework, testing, dashboard, website

Contributors

Kenneth G. Dyall
basis sets


Ulf Ekström
http://admol.org/uekstrom
STEX, plumbing


Ephraim Eliav
Fock space Coupled Cluster (FSCC), Intermediate Hamiltonian Fock space coupled cluster (IH-FSCC)


Thomas Enevoldsen
NMR property module, London orbitals


Elke Fasshauer
http://www.pci.uni-heidelberg.de/tc/usr/elke/
FanoADC, testing


Timo Fleig
http://dirac.ups-tlse.fr/fleig/
large-scale electron correlation modules, Configuration Interaction (LUCITA, LUCIAREL), LUCIAREL in KR-MCSCF, contributions to General-Order Coupled Cluster, linear-response CC for excitation energies, electron EDM enhancement factors as KR-CI expectation values


Andre Severo Pereira Gomes
http://www.phlam.univ-lille1.fr/spip.php?article31&lang=fr
frozen-density embedding and WFT-in-DFT embedding, density embedding contributions to molecular properties


Johan Henriksson
DFT quadratic response, two-photon absorption


Miroslav Ilias
two-component Hamiltonians, maintenance and bugfixing, London orbitals


Christoph R. Jacob
http://www.christophjacob.eu
frozen-density embedding and WFT-in-DFT embedding


Stefan Knecht
personal home page

  • general parallel framework
  • parallel KRMCSCF/KRCI/KRCI property modules
  • X2C Hamiltonian (regular,local,molecular mean-field)
  • relativistic DMRG
  • +Q corrections for KRCI

in progress: 2e-picture-change corrections for the X2C Hamiltonian, state-average DMRG-SCF/MCSCF, relativistic short-range DFT-long-range MCSCF (relMCDFT), relNEVPT2


Yoon Sup Lee
relativistic effective core potentials


Huliyar Nataraj
MRCC interface


Malaya Kumar Nayak
expectation values, including hyperfine interaction, for DIRRCI


Patrick Norman
DFT quadratic response, two-photon absorption


Gosia Olejniczak
DFT magnetic properties, frozen density embedding


Jeppe Olsen
large scale Configuration Interaction and density matrix modules (LUCITA, LUCIAREL)


Young Choon Park
relativistic effective core potentials


Markus Pernpointner
http://www.pci.uni-heidelberg.de/tc/usr/markus/
Relativistic one- and two-particle propagator in the Algebraic Diagrammatic Construction (RELADC module), Parallelization of the four-component coupled cluster code RELCCSD, automatic DC-ADC state and spectra analysis


Kenneth Ruud
integral code, in particular for magnetic properties (from Dalton)


Bernd Schimmelpfennig
atomic mean-field integrals (AMFI)


Avijit Shee
General tensor contraction infrastucture in RELCCSD, CC expectation values


Jetze Sikkema
xyz input module, molecular mean-field


Andreas J. Thorvaldsen
matrix multipy routines, open-ended response


Jørn Thyssen
molecular gradient, open shell Hartree-Fock, original set-up of web pages and administration systems, Kramers-restricted MCSCF module


Sebastien Villaume
linear response at imaginary frequencies


Shigeyoshi Yamamoto
permanent and transition dipole moments module linked to COSCI/GOSCI


Vebjørn Bakken
parallelization of direct MP2 module, symmetry recognition and geometry optimization (from Dalton)


Sebastien Dubillard
Pipek-Mezey localization of orbitals


Olav Fossgaard
density functional theory module


Trygve Helgaker
integral code, density functional theory module


Christoffer V. Larsen
MP2 first order properties


Jon K. Laerdahl
direct MP2 module


Jesper K. Pedersen
modified bare-nucleus start guess


Roberto Di Remigio
Polarizable Continuum Model (PCM) for solvent effects, electrostatic potential


Pawel Salek
density functional theory module


Joost van Stralen
MP2 first order properties


Lasse Kragh Sørensen
general order coupled cluster


Olivier Visser
Configuration Interaction module (written for MOLFDIR)


Toke Winther
definition of 4-component property types


authors.txt · Last modified: 2016/07/24 20:05 by aspg