# overview
Our research in theoretical chemistry is currently focused in the development and study of new methods for electronic structure and for molecular ionization.

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5102 Atomic, Molecular And Optical Physics

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5102 Atomic, Molecular And Optical Physics

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5102 Atomic, Molecular And Optical Physics

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0202 Atomic, Molecular, Nuclear, Particle And Plasma Physics

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5102 Atomic, Molecular And Optical Physics

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5102 Atomic, Molecular And Optical Physics

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3407 Theoretical And Computational Chemistry

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5102 Atomic, Molecular And Optical Physics

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5102 Atomic, Molecular And Optical Physics

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5102 Atomic, Molecular And Optical Physics

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0306 Physical Chemistry (incl. Structural)

# keywords[]
5102 Atomic, Molecular And Optical Physics

# keywords[]
5102 Atomic, Molecular And Optical Physics

# keywords[]
5102 Atomic, Molecular And Optical Physics

# keywords[]
5102 Atomic, Molecular And Optical Physics

# keywords[]
5102 Atomic, Molecular And Optical Physics

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5102 Atomic, Molecular And Optical Physics

# keywords[]
5102 Atomic, Molecular And Optical Physics

# keywords[]
5102 Atomic, Molecular And Optical Physics

# keywords[]
5102 Atomic, Molecular And Optical Physics

# educationAndTraining[].organization.label
University of Iowa - (Iowa City, Iowa, United States)

# educationAndTraining[].organization.label
California Institute of Technology - (Pasadena, California, United States)

# publications[].label
EFFECTIVE HANDLING OF A LARGE CONFIGURATION STATE FUNCTION EXPANSION FOR AN MCSCF STATE AND IMPROVED EFFICIENCY FOR 2-ELECTRON INTEGRAL TRANSFORMATIONS IN MCSCF

# publications[].label
Low-lying ionization potentials of O-3 and NO2 using the multiconfigurational spin tensor electron propagator method

# publications[].label
THE MULTICONFIGURATIONAL SPIN TENSOR ELECTRON PROPAGATOR METHOD - ELECTRON-AFFINITIES OF LI, NA, AND K

# publications[].label
ROTATIONAL MECHANISM FOR VIBRATIONAL-RELAXATION IN RIGID MEDIA - INTERACTION POTENTIALS

# publications[].label
CHARACTERISTICS AND SOME PECULIARITIES OF MULTICONFIGURATIONAL SELF-CONSISTENT FIELD STATIONARY-POINTS OF THE LI- GROUND-STATE

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GENERALIZED PERTURBATION-THEORY OF EFFECTIVE VALENCE SHELL HAMILTONIANS

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Modification of optimal complete active space choices for the multiconfigurational spin-tensor electron propagator method for ionization potentials

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AB-INITIO EFFECTIVE VALENCE SHELL HAMILTONIAN ON N, O, F, SI, P, AND S

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Complete basis set limit ionization potentials of O-3 and NO2 using the multiconfigurational spin tensor electron propagator method (MCSTEP)

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TRIPLET EXCITATION PROPERTIES IN LARGE-SCALE MULTICONFIGURATION LINEAR RESPONSE CALCULATIONS

# publications[].label
ASSIGNMENTS IN ELECTRONIC-SPECTRUM OF WATER

# publications[].label
Algebraic modifications to second quantization for non-Hermitian complex scaled Hamiltonians with application to a quadratically convergent multiconfigurational self-consistent field method

# publications[].label
A SYMPOSIUM ON MOLECULAR ELECTRONIC-STRUCTURE CALCULATIONS - METHODS AND APPLICATIONS - GENERAL DISCUSSION

# publications[].label
Electron-Atom and Electron-Molecule Resonances: Some Theoretical Approaches Using Complex Scaled Multiconfigurational Methods

# publications[].label
THE CORRELATED PI-HAMILTONIAN OF TRANS-BUTADIENE AS CALCULATED BY THE ABINITIO EFFECTIVE VALENCE SHELL HAMILTONIAN METHOD - COMPARISON WITH SEMIEMPIRICAL MODELS

# publications[].label
A complex scaled multi-reference configuration interaction method to study Li and Li-like cations (Be, B, C, N, O) Auger resonances 1s2s(2) S-2 and 1s(2s2p P-3(o)) P-2(o)

# publications[].label
MULTICONFIGURATIONAL SPIN TENSOR ELECTRON PROPAGATOR ELECTRON-AFFINITIES FOR F, BO, CN, OH, AND NH2

# publications[].label
The multiconfigurational spin-tensor electron propagator method (MCSTEP)

# publications[].label
DYNAMIC DIPOLE POLARIZABILITIES OF HE, NE AND AR BY MULTICONFIGURATIONAL LINEAR RESPONSE

# publications[].label
OSCILLATOR-STRENGTHS FOR CHI-1 SIGMA+ -A1-PI SYSTEM IN CH+ FROM EQUATIONS OF MOTION METHOD

# publications[].label
ANALYSIS OF 3RD ORDER CONTRIBUTIONS TO EQUATIONS OF MOTION - GREENS FUNCTION IONIZATION-POTENTIALS - APPLICATION TO N-2

# publications[].label
Electron propagator method with a multiconfigurational second-order perturbation theory wave function as the initial state in the fermion operator block

# publications[].label
EQUATIONS OF MOTION APPROACH FOR OPEN-SHELL SYSTEMS

# publications[].label
PROPER CHARACTERIZATION OF MC SCF STATIONARY-POINTS

# publications[].label
MULTICONFIGURATIONAL SPIN TENSOR ELECTRON PROPAGATOR VERTICAL IONIZATION-POTENTIALS FOR O-2 - COMPARISON TO SOME OTHER FOREFRONT METHODS USING THE SAME BASIS-SETS AND GEOMETRIES

# publications[].label
THE MULTICONFIGURATIONAL SPIN TENSOR ELECTRON PROPAGATOR METHOD (MCSTEP) - COMPARISON WITH EXTENDED KOOPMANS THEOREM RESULTS

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Linear response CC2 triplet excitation energies

# publications[].label
SOME APPLICATIONS OF EXCITED-STATE EXCITED-STATE TRANSITION DENSITIES

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ANALYSIS OF 3RD ORDER CONTRIBUTIONS TO EQUATIONS OF MOTION GREENS FUNCTION EXCITATION-ENERGIES - APPLICATION TO N2

# publications[].label
CRITICAL TEST OF EQUATION-OF-MOTION GREENS-FUNCTION METHODS .1. THEORY OF HIGHER-ORDER TERMS

# publications[].label
The trust-region self-consistent field method: towards a black-box optimization in Hartree-Fock and Kohn-Sham theories.

# publications[].label
Investigation of 2P Be- shape resonances using a quadratically convergent complex multiconfigurational self-consistent field method.

# publications[].label
Erratum: The ionization potentials of F 2 : A comparison of multiconfigurational electron propagator (MCEP) with other large scale methods using the same basis set [J. Chem. Phys. 8 4 , 284 (1986)]

# publications[].label
Comparison of perturbative and multiconfigurational electron propagator methods

# publications[].label
Purely theoretical electron-impact ionization cross-sections of silicon hydrides and silicon fluorides obtained from explicitly correlated methods

# publications[].label
SHAKE-UP PEAK POSITIONS AND INTENSITIES BY MANY-BODY THEORY METHODS

# publications[].label
A small optimal complete active space (CAS) for multiconfigurational spin tensor electron propagator method (MCSTEP) ionization potentials: Application to methane, acetylene, ethylene, and ethane

# publications[].label
MULTICONFIGURATIONAL TIME-DEPENDENT HARTREE-FOCK CALCULATION OF VERTICAL EXCITATION-ENERGIES AND TRANSITION MOMENTS OF O2

# publications[].label
ABINITIO CALCULATION OF EFFECTIVE VALENCE SHELL HAMILTONIAN OF CARBON - SIMULTANEOUS TREATMENT OF NEUTRAL AND ION STATES

# publications[].label
ACCURATE TRANSITION MOMENTS BETWEEN THE A3-SIGMA-U+, B3-PI-G, AND B'3-SIGMA-U- OF N-2 USING MULTICONFIGURATIONAL LINEAR RESPONSE

# publications[].label
EXCITATION-ENERGIES, OSCILLATOR-STRENGTHS, AND FREQUENCY-DEPENDENT POLARIZABILITIES OF BE - COMPARISON OF TDHF, EOM (2ND-ORDER), AND MCTDHF

# publications[].label
A METHOD TO INCLUDE CERTAIN INFINITE-ORDER CONTRIBUTIONS IN A MULTICONFIGURATIONAL SELF-CONSISTENT FIELD (MCSCF) CALCULATION

# publications[].label
The potential energy curves of theX 2 g,a 4 u,A 2 u,b 4 g,B 2 g,2 u, andc 4 ustates of O+2obtained using the multiconfigurational spin tensor electron propagator method

# publications[].label
ABINITIO LINEAR RESPONSE CALCULATIONS OF THE DIPOLE POLARIZABILITY OF THE ACETYLENE MOLECULE

# publications[].label
MULTI-CONFIGURATIONAL HARTREE-FOCK STUDIES OF AVOIDED CURVE CROSSING USING THE NEWTON RAPHSON TECHNIQUE

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2ND-ORDER AND HIGHER-ORDER CONVERGENCE IN LINEAR AND NON-LINEAR MULTICONFIGURATIONAL HARTREE-FOCK THEORY

# publications[].label
Resolving the controversy over the second ionization potential of the nitrate free radical NO3

# publications[].label
The determination of low lying ionization potentials of BN, BN+ and B2N and photodetachment energies of BN- and B2N- using the multiconfigurational spin tensor electron propagator method

# publications[].label
Obtaining Positions and Widths of Scattering Resonances from a Complex Multi configurational Self-Consistent Field State Using the M-1 Method

# publications[].label
EXCITED-STATE PROPERTIES FROM THE EQUATIONS OF MOTION METHOD - APPLICATION OF THE MCTDHF-MCRPA TO THE DIPOLE-MOMENTS AND OSCILLATOR-STRENGTHS OF THE ALPHA1-PI,ALPHA3-PI,ALPHA'-SIGMA+ AND D3-DELTA LOW-LYING VALENCE STATES OF CO

# publications[].label
A numerical Hartree self-consistent field calculation of an autoionization resonance parameters for a doubly excited 2s(2), 3s(2), and 4s(2) states of He atom with a complex absorbing potential

# publications[].label
Electron-atom resonances: The complex-scaled multiconfigurational spin-tensor electron propagator method for the P-2 Be- shape resonance problem

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TRANSITION MOMENTS BETWEEN EXCITED ELECTRONIC STATES OF N2

# publications[].label
Erratum: A method to reduce the number of two electron integral transformations in a second order multiconfigurational HartreeFock procedure [J. Chem. Phys. 72, 6466 (1980)]

# publications[].label
Equivalent orbitals for multiconfigurational spin-tensor electron propagator method (MCSTEP): The vertical ionization potentials of B, NO, CF, and OF

# publications[].label
CRITICAL TEST OF EQUATION-OF-MOTION GREENS-FUNCTION METHODS .2. COMPARISON WITH CONFIGURATION-INTERACTION RESULTS

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CRITICAL ANALYSIS OF EQUATIONS-OF-MOTION-GREENS FUNCTION METHOD - IONIZATION-POTENTIALS OF N-2

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THE POTENTIAL-ENERGY CURVES OF THE X(2)PI(G), A(4)PI(U), A(2)PI(U), B(4)SIGMA(-)(G), B(2)SIGMA(-)(G), (2)PI(U), AND C(4)SIGMA(-)(U) STATES OF O-2(+) OBTAINED USING THE MULTICONFIGURATIONAL SPIN TENSOR ELECTRON PROPAGATOR METHOD

# publications[].label
WAVEFUNCTION APPROACH TO EQUATIONS OF MOTION GREENS FUNCTION METHODS

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NUMERICAL STUDY OF THE CONVERGENCY OF 2ND AND APPROXIMATE 2ND-ORDER MULTICONFIGURATION HARTREE-FOCK PROCEDURES

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The complex scaled multiconfigurational time-dependent Hartree-Fock method for studying resonant states: application to the 2s2 He Feshbach resonance.

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MULTIPLE STATIONARY POINT REPRESENTATIONS IN MC SCF CALCULATIONS

# publications[].label
Complex-scaled multireference configuration-interaction method to study Be and Be-like cations' (B, C, N, O, Mg) Auger resonances 1s2s(2)2p P-1,3(o)

# publications[].label
The complex-scaled multiconfigurational spin-tensor electron propagator method for low-lying shape resonances in Be-, Mg- and Ca-

# publications[].label
Accurate vertical ionization potentials of CH2, NH2, and H2O using the multiconfigurational spin tensor electron propagator method (MCSTEP)

# publications[].label
COMPLEX LOG DERIVATIVE METHOD FOR NONREACTIVE COUPLED-CHANNEL SCATTERING CALCULATIONS

# publications[].label
THE IONIZATION-POTENTIALS OF NH2 - THE MULTICONFIGURATIONAL SPIN-TENSOR ELECTRON PROPAGATOR METHOD (MCSTEP) APPLIED TO A POLYATOMIC OPEN-SHELL RADICAL

# publications[].label
CONVERGENCY STUDIES OF SECOND AND APPROXIMATE 2ND ORDER MULTICONFIGURATIONAL HARTREE-FOCK PROCEDURES

# publications[].label
POLARIZATION PROPAGATOR METHODS IN ATOMIC AND MOLECULAR CALCULATIONS

# publications[].label
PHOTOIONIZATION CROSS-SECTIONS INVOLVING AN EXPLICITLY CORRELATED INITIAL STATE - COMBINATION OF MULTICONFIGURATIONAL LINEAR RESPONSE AND THE STIELTJES-CHEBYSHEV MOMENT THEORY

# publications[].label
MODE DAMPING IN MULTICONFIGURATIONAL HARTREE-FOCK PROCEDURES

# publications[].label
Inner shells do not cause grave difficulties in resonance studies for atoms with the direct complex-coordinate method

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3D QUANTUM SCATTERING CALCULATIONS OF THE REACTION HE+H-2(+)-]HEH+ +H FOR TOTAL ANGULAR-MOMENTUM J=0

# publications[].label
SIMPLE APPROACH TO PREDICTING RESONANCE LEVELS

# publications[].label
CRITICAL ANALYSIS OF EQUATIONS OF MOTION GREENS FUNCTION METHOD - IONIZATION-POTENTIALS OF N2

# publications[].label
Accurate transition moments between the A 3 u+, B3IIg, and B3 u- of N2 using multiconfigurational linear response

# publications[].label
ABINITIO EFFECTIVE VALENCE SHELL HAMILTONIAN FOR THE NEUTRAL AND IONIC VALENCE STATES OF N, O, F, SI, P, AND S

# publications[].label
A MULTICONFIGURATIONAL LINEAR RESPONSE STUDY OF N2

# publications[].label
ANALYSIS OF 3RD ORDER CONTRIBUTIONS TO EQUATIONS OF MOTION GREENS FUNCTION EXCITATION-ENERGIES - APPLICATIONS TO N2

# publications[].label
THE MULTICONFIGURATIONAL PARTICLE PARTICLE PROPAGATOR METHOD FOR DIRECTLY DETERMINING VERTICAL DOUBLE IONIZATION-POTENTIALS AND DOUBLE ELECTRON-AFFINITIES

# publications[].label
THE DETERMINATION OF ELECTRON-AFFINITIES OF THE OPEN-SHELL SYSTEMS C AND CH2 USING THE MULTICONFIGURATIONAL SPIN TENSOR ELECTRON PROPAGATOR METHOD

# publications[].label
IONIZATION-POTENTIALS OF CH2 - A COMPARISON OF THE MULTICONFIGURATIONAL SPIN TENSOR ELECTRON PROPAGATOR METHOD WITH BENCHMARK FULL CONFIGURATION-INTERACTION AND LARGE-SCALE MULTIREFERENCE CONFIGURATION-INTERACTION CALCULATIONS

# publications[].label
THE MULTICONFIGURATIONAL SPIN-TENSOR ELECTRON PROPAGATOR METHOD FOR DETERMINING VERTICAL PRINCIPAL AND SHAKE-UP IONIZATION-POTENTIALS FOR OPEN-SHELL AND HIGHLY CORRELATED ATOMS AND MOLECULES

# publications[].label
A METHOD TO REDUCE THE NUMBER OF 2 ELECTRON INTEGRAL TRANSFORMATIONS IN A 2ND-ORDER MULTICONFIGURATIONAL HARTREE-FOCK PROCEDURE

# publications[].label
OPTIMIZATION AND CHARACTERIZATION OF A MULTICONFIGURATIONAL SELF-CONSISTENT FIELD (MCSCF) STATE

# publications[].label
THE EVALUATION OF MCRPA(MCTDHF) ELECTRONIC EXCITATION-ENERGIES, OSCILLATOR-STRENGTHS, AND POLARIZABILITIES - APPLICATION TO O-2

# publications[].label
CALCULATION OF HIGHER-ORDER CONTRIBUTIONS TO EQUATIONS OF MOTION GREENS FUNCTION IONIZATION-POTENTIALS

# publications[].label
THEORETICAL STUDIES OF ATMOSPHERIC TRIATOMIC-MOLECULES - ABINITIO EQUATIONS OF MOTION EXCITATION-ENERGIES FOR VALENCE STATES OF CONFIGURATION 1PI3G2PI1U IN CO2

# publications[].label
The direct determination of the ionization potentials of CH and CH3 using the electron propagator method with a multiconfigurational second-order perturbation theory wavefunction as the initial state (EPCASPT2)

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FORMATION OF PARAMETRIC ACOUSTIC ARRAYS IN LAYERED MEDIA

# publications[].label
WAVEFUNCTION APPROACH TO EQUATION OF MOTION GREENS FUNCTION METHODS

# publications[].label
EQUATIONS OF MOTION METHOD - EXCITATION-ENERGIES AND INTENSITIES IN FORMALDEHYDE

# publications[].label
Erratum: The multiconfigurational spin tensor electron propagator method: Electron affinities of Li, Na, and K [J. Chem. Phys. 9 1 , 5451 (1989)]

# publications[].label
ONE-CENTER INTEGRALS OF THE EXACT EFFECTIVE VALENCE SHELL HAMILTONIAN - EMPIRICAL-ANALYSIS FOR ATOMS

# publications[].label
A complex scaled multiconfigurational time-dependent Hartree-Fock method for studying resonant states

# publications[].label
THE IONIZATION-POTENTIALS OF F2 - A COMPARISON OF MULTICONFIGURATIONAL ELECTRON PROPAGATOR (MCEP) WITH OTHER LARGE-SCALE METHODS USING THE SAME BASIS SET

# publications[].label
Balanced complete active space choices with the multiconfigurational spin tensor electron propagator method: The vertical ionization potentials of NH2

# publications[].label
CRITICAL COMPARISON BETWEEN EQUATION OF MOTION-GREEN FUNCTION METHODS AND CONFIGURATION-INTERACTION METHODS - ANALYSIS OF METHODS AND APPLICATIONS

# publications[].label
APPLICATION OF THE MULTICONFIGURATION TIME-DEPENDENT HARTREE-FOCK METHOD TO CH+ - THE AUXILIARY ACTIVE SPACE

# publications[].label
EXCITATION-ENERGIES IN BERYLLIUM - A COMPARISON OF MULTICONFIGURATIONAL LINEAR RESPONSE AND FULL CONFIGURATION-INTERACTION CALCULATIONS

# publications[].label
Approximate MCSCF optimization for multi configurational spin-tensor electron propagator method (MCSTEP): The vertical ionization potentials of CO, HCN, HNC, H2CO, and O-3

# streetAddress
Texas A&M University; Chemistry Department; 3255 TAMU

# etdChairOf[].label
Samanta, Kousik (2010-07). Investigation of electron-atom/molecule scattering resonances using complex multiconfigurational self-consistent field method. Doctoral Dissertation.