EMPIRE: a highly parallel semiempirical molecular orbital program. 1 : self-consistent field calculations

INIS

• molecular orbital method 100%
• self-consistent field 100%
• design 50%
• performance 50%
• hybrids 50%
• crystals 50%
• approximations 50%
• charges 50%
• atoms 50%
• scaling 50%
• mpi 50%
• adamantane 50%

Engineering

• Nodes 100%
• Molecular Orbital 100%
• Program Design 33%
• Node Core 33%

Chemistry

• Molecular Orbital 100%
• Hartree-Fock Calculation 50%
• Adamantane 50%
• Multiphoton Ionization (MPI) 50%