Alloy Design Based on Molecular Orbital Method
نویسندگان
چکیده
منابع مشابه
Efficient molecular dynamics simulations of multiple radical center systems based on the fragment molecular orbital method.
The fully analytic energy gradient has been developed and implemented for the restricted open-shell Hartree-Fock (ROHF) method based on the fragment molecular orbital (FMO) theory for systems that have multiple open-shell molecules. The accuracy of the analytic ROHF energy gradient is compared with the corresponding numerical gradient, illustrating the accuracy of the analytic gradient. The ROH...
متن کاملMolecular Orbital Based Design Guidelines for Hypergolic Energetic Ionic
Form Approved OMB No. 0704-0188 Public reporting burden for this collection of information is estimated to average 1 hour per response, including the time for reviewing instructions, searching existing data sources, gathering and maintaining the data needed, and completing and reviewing this collection of information. Send comments regarding this burden estimate or any other aspect of this coll...
متن کاملAnalytic Gradient for Density Functional Theory Based on the Fragment Molecular Orbital Method.
The equations for the response terms for the fragment molecular orbital (FMO) method interfaced with the density functional theory (DFT) gradient are derived and implemented. Compared to the previous FMO-DFT gradient, which lacks response terms, the FMO-DFT analytic gradient has improved accuracy for a variety of functionals, when compared to numerical gradients. The FMO-DFT gradient agrees wit...
متن کاملAnalysis of Mutation Mechanisms of Influenza Virus Based on the Fragment Molecular Orbital Method
On the basis of the fragment molecular orbital (FMO) method, we performed the FMO-MP2 and FMO-MP3 electronic-state calculations on the Earth Simulator (ES2) for a protein complex consisting of HA (hemagglutinin) trimer and two Fab fragments and a complex of NA (neuraminidase) and oseltamivir inhibitor of influenza virus. The FMO-MP2/6-31G jobs were completed in 0.8 hours for the HA monomer and ...
متن کاملBiomolecular calculations based on electron-correlated fragment molecular orbital methods
Kitaura et al. [1] have proposed an ab initio FMO method by which large molecules such as proteins and nucleic acids can be easily treated with chemical accuracy. In the ab initio FMO method, a molecule or a molecular cluster is divided into fragments, and the MO calculations on the fragments (monomers) and the fragment pairs (dimers) are performed to obtain the total energy that is expressed a...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: MATERIALS TRANSACTIONS
سال: 2016
ISSN: 1345-9678,1347-5320
DOI: 10.2320/matertrans.m2015418