B. Lengsfield

发表

Multireference CI Gradients and MCSCF Second Derivatives.

M. Page, Paul Saxe, G. F. Adams, 1984 .

A hybrid method for improving MCSCF convergence

D. Yarkony, C. Bauschlicher, P. Bagus, 1981 .

Current Status and Future Perspectives of Electron Interactions with Molecules , Clusters , Surfaces , and Interfaces

M. Head‐Gordon, J. Tennyson, W. Miller, 2000 .

Symmetry breaking in molecular calculations and the reliable prediction of equilibrium geometries. The formyloxyl radical as an example

A. D. McLean, Y. Ellinger, B. Lengsfield, 1985 .

On the low-lying states of MgO. II

D. Yarkony, C. Bauschlicher, D. Silver, 1981 .

Analytic mc scf infrared intensities: application to formaldehyde

H. Schaefer, M. Colvin, S. Havriliak, 1987 .

Half‐projected Hartree–Fock calculations on several small molecules

J. Schug, D. H. Phillips, B. Lengsfield, 1981 .

Theoretical study of NH2: Potential curves, transition moments, and photodissociation cross sections

Bowen Liu, R. Saxon, B. Lengsfield, 1983 .

The lower electronic states of ClOO: A computational investigation

C. W. Bauschlicher, D. H. Phillips, B. Lengsfield, 1985 .

A Unified Treatment of Energy Derivatives and Non-Adiabatic Coupling Matrix Elements

B. Lengsfield, 1986 .

Calculation of molecular electronic spectra by projected-unrestricted Hartree--Fock theory

J. Schug, B. Lengsfield, D. Brewer, 1977 .

On the evaluation of lifetimes for spin‐forbidden radiative transitions originating in coupling to states embedded in a continuum. Application to CH−

D. Yarkony, J. Jensen, B. Lengsfield, 1988 .

ALCHEMY II: A Research Tool for Molecular Electronic Structure and Interactions

A. D. McLean, M. Yoshimine, P. Bagus, 1990 .

A second order MCSCF method for large CI expansions

Bowen Liu, Byron H. Lengsfield, Bowen Liu, 1981 .

Ab initio multireference configuration interaction study of CH2NNO2. HONO elimination vs NN bond fragmentation

R. C. Mowrey, M. Page, G. F. Adams, 1990 .

Theoretical study of the AlO blue-green (B2∑+−X2∑+ band system

Harry Partridge, Stephen R. Langhoff, S. Langhoff, 1983 .

Nonadiabatic Interactions Between Potential Energy Surfaces: Theory and Applications

D. Yarkony, B. Lengsfield, 2007 .

On the use of corresponding orbitals in the calculation of nonorthogonal transition moments

Donald H. Phillips, C. W. Bauschlicher, Charles W. Bauschlicher, 1981 .

On the evaluation of non-adiabatic coupling matrix elements for large scale CI wavefunctions

D. Yarkony, Paul Saxe, B. Lengsfield, 1985 .

Formaldehyde: Abinitio MCSCF+CI transition state for H2CO → CO+H2 on the S0 surface

W. A. Lester, M. Dupuis, B. Lengsfield, 1983 .

On the Mg(3P)–He(1S) interaction using SA‐MCSCF/ICF‐CI wave functions

D. Yarkony, B. Lengsfield, B. Pouilly, 1984 .

The dissociation energy of MgO

Charles W. Bauschlicher, C. Bauschlicher, Bowen Liu, 1982 .

General second‐order MCSCF theory for large CI expansions

B. H. Lengsfield, B. Lengsfield, 1982 .

General second order MCSCF theory: A density matrix directed algorithm

Byron H. Lengsfield, B. Lengsfield, 1980 .

Triple intersection of H3 resonance states

K. Kulander, A. Orel, B. Lengsfield, 1994 .

Wave Packet Studies of the Predissociation of H 3

J. Krause, K. Kulander, A. Orel, 1992 .

FORMALDEHYDE: AB INITIO MCSCF + CI TRANSITION STATE FOR FORMALDEHYDE → CARBON MONOXIDE + DIATOMIC HYDROGEN ON THE S0 SURFACE

W. A. Lester, M. Dupuis, Bowen Liu, 1984 .

Ab initio study of low‐energy electron‐ethane scattering

C. W. McCurdy, Wei-guo Sun, B. Lengsfield, 1992 .

The electronic and vibrational energies of two double‐welled 3Σ+u states of He2

B. Lengsfield, D. D. Konowalow, 1987 .

The Complex Kohn Variational Method

T. N. Rescigno, C. W. McCurdy, T. Rescigno, 1995 .

Interchannel coupling and ground state correlation effects in the photoionization of CO

T. Rescigno, A. Orel, B. Lengsfield, 1993 .

Convergence of the projected optical potential in a complex Kohn calculation of elastic e-He scattering

C. W. McCurdy, B. Lengsfield, T. Gil, 1993 .

A fixed-nuclei, ab initio treatment of low-energy electron-H2O scattering

T. Rescigno, B. Lengsfield, 1992 .

On the evaluation of nonadiabatic coupling matrix elements using SA‐MCSCF/CI wave functions and analytic gradient methods. I

D. Yarkony, David R. Yarkony, Paul Saxe, 1984 .

The binding energy of the ground state of Be2

A. D. McLean, M. Yoshimine, Bowen Liu, 1983 .

An ab initio treatment of near-threshold vibrational excitation of H2 by electron impact: new perspectives on discrepancies between crossed-beam and swarm data

T. Rescigno, B. Lengsfield, B. K. Elza, 1993 .

The Incorporation of Modern Electronic Structure Methods in ELECTRON-MOLECULE Collision Problems: Variational Calculations Using the Complex Kohn Method

C. W. McCurdy, T. Rescigno, B. Lengsfield, 1995 .

Theoretical study of the radiative lifetime for the spin‐forbidden transition a 3Σ+u→X 1Σ+g in He2

D. Yarkony, C. Chabalowski, J. Jensen, 1989 .

Ab initio dipole moment functions for the X 2Σ+ and B 2Σ+ states of AlO

Bowen Liu, B. Lengsfield, 1982 .

Abinitio assignment of the UV spectra of the ethyl, isopropyl, and t‐butyl radicals

P. Siegbahn, Bowen Liu, B. Lengsfield, 1984 .

Modelling the signatures of interstellar polycyclic aromatic hydrocarbons with quantum chemistry

F. Pauzat, Y. Ellinger, B. Lengsfield, 1998 .

On the evaluation of nonadiabatic coupling matrix elements for MCSCF/CI wave functions using analytic derivative methods. III. Second derivative terms

D. Yarkony, B. Lengsfield, 1986 .

Exploiting rotational and translational invariance of the energy in derivative calculations in quantum chemistry

M. Page, Paul Saxe, G. F. Adams, 1984 .

Ab initio projected-unrestricted Hartree-Fock calculations

J. Schug, B. Lengsfield, 1978 .