• Publications
  • Influence
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
Abstract : The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic forceExpand
Gaussian 03, Revision E.01.
A complete basis set model chemistry. VI. Use of density functional geometries and frequencies
The recently introduced complete basis set, CBS-Q, model chemistry is modified to use B3LYP hybrid density functional geometries and frequencies, which give both improved reliability (maximum errorExpand
MP2 energy evaluation by direct methods
Abstract An efficient algorithm is presented for evaluating the second-order Moller-Plesset (MP2) energy directly from two-electron integrals in the atomic orbital basis, i.e. the integrals are notExpand
A NEW ONIOM IMPLEMENTATION IN GAUSSIAN98. PART I. THE CALCULATION OF ENERGIES, GRADIENTS, VIBRATIONAL FREQUENCIES AND ELECTRIC FIELD DERIVATIVES
Abstract The IMOMM, IMOMO, and ONIOM methods have been proven to be powerful tools for the theoretical treatment of large molecular systems where different levels of theory are applied to differentExpand
An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules
Time-dependent density-functional (TDDFT) methods are applied within the adiabatic approximation to a series of molecules including C70. Our implementation provides an efficient approach for treatingExpand
A complete basis set model chemistry. VII. Use of the minimum population localization method
It is shown that localization is necessary to preserve size consistency in nonlinear extrapolations of molecular energies. We demonstrate that the unphysical behavior of Mulliken populations obtainedExpand
Using redundant internal coordinates to optimize equilibrium geometries and transition states
A redundant internal coordinate system for optimizing molecular geometries is constructed from all bonds, all valence angles between bonded atoms, and all dihedral angles between bonded atoms.Expand
A comparison of models for calculating nuclear magnetic resonance shielding tensors
The direct (recomputation of two‐electron integrals) implementation of the gauge‐including atomic orbital (GIAO) and the CSGT (continuous set of gauge transformations) methods for calculating nuclearExpand
Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
Standard sets of supplementary diffuse s and p functions, multiple polarization functions (double and triple sets of d functions), and higher angular momentum polarization functions (f functions) areExpand
...
1
2
3
4
5
...