TY - JOUR
T1 - EMPIRE
T2 - a highly parallel semiempirical molecular orbital program: 2: periodic boundary conditions
AU - Margraf, Johannes T.
AU - Hennemann, Matthias
AU - Meyer, Bernd
AU - Clark, Timothy
PY - 2015/5
Y1 - 2015/5
N2 - The increasing role of quantum chemical calculations in drug
and materials design has led to a demand for methods that can
describe the electronic structures of large and complex systems.
Semiempirical methods based on the neglect of diatomic
differential overlap (NDDO) approximation (e.g., the MNDO, MNDO/d , AM1 , AM1* , and PMx
methods) are important representatives of such approaches.
Many of these methods have been implemented in the massively
parallel program EMPIRE], which makes the full
quantum-mechanical treatment of systems containing
100,000 atoms or more possible.
AB - The increasing role of quantum chemical calculations in drug
and materials design has led to a demand for methods that can
describe the electronic structures of large and complex systems.
Semiempirical methods based on the neglect of diatomic
differential overlap (NDDO) approximation (e.g., the MNDO, MNDO/d , AM1 , AM1* , and PMx
methods) are important representatives of such approaches.
Many of these methods have been implemented in the massively
parallel program EMPIRE], which makes the full
quantum-mechanical treatment of systems containing
100,000 atoms or more possible.
U2 - 10.1007/s00894-015-2692-3
DO - 10.1007/s00894-015-2692-3
M3 - Article
SN - 1610-2940
VL - 21
SP - 144
JO - Journal of Molecular Modeling
JF - Journal of Molecular Modeling
IS - 6
ER -