Orbital exponent optimization for molecular self-consistent-field wave functions including the polarization function
نویسندگان
چکیده
منابع مشابه
A self-consistent field molecular orbital study of hydroxyguanidine.
Theoretical self-consistent field molecular orbital calculations indicate that the hydroxyguanidinium ion can dissociate in alkaline or neutral medium by the loss of the hydroxyl proton, leading to the formation of a strong nucleophilic agent which can attack a positive receptor in enzymes, acting in this way as an antitumor and an antiviral agent. Geometry optimization, total energies, and net...
متن کاملSelf-consistent field convergence for proteins: a comparison of full and localized-molecular-orbital schemes.
Proteins in the gas phase present an extreme (and unrealistic) challenge for self-consistent-field iteration schemes because their ionized groups are very strong electron donors or acceptors, depending on their formal charge. This means that gas-phase proteins have a very small band gap but that their frontier orbitals are localized compared to "normal" conjugated semiconductors. The frontier o...
متن کاملApproximations to self-consistent field molecular wavefunctions.
Unparameterized and parameterized versions are outlined of a new method for approximating self-consistent field wavefunctions from first principles at the minimum basis set level for complex molecules containing hydrogen and first-row atoms. The Hartree-Fock self-consistent field equations for closed-shell molecules are solved, retaining all one-electron integrals, and approximating the two-ele...
متن کاملEMPIRE: a highly parallel semiempirical molecular orbital program: 1: self-consistent field calculations.
EMPIRE is a massively parallel semiempirical (NDDO) molecular-orbital program designed to scale well both on single multi-core nodes (using open MP) and on large clusters (using a hybrid open MP/MPI model). The program design and performance are discussed for single self-consistent-field calculations on up to 76,800 atoms and on both singleand multi-node machines using either Windows 7 or Linux...
متن کاملAdaptive Optimization of Wave Functions for Lattice Field Models
The accuracy of Green Function Monte Carlo (GFMC) simulations can be greatly improved by a clever choice of the approximate ground state wave function that controls configuration sampling. This trial wave function typically depends on many free parameters whose fixing is a non trivial task. Here, we discuss a general purpose adaptive algorithm for their non-linear optimization. As a non trivial...
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: Canadian Journal of Chemistry
سال: 1992
ISSN: 0008-4042,1480-3291
DOI: 10.1139/v92-077