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Full configuration interaction calculation of BeH adiabatic states

The Journal of chemical physics, 2008-08, Vol.129 (5), p.054310-054310-19

2008

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Full configuration interaction calculation of the low lying valence and Rydberg states of BeH

Journal of computational chemistry, 2008-03, Vol.29 (4), p.523-532

2008

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Lower Rydberg series of methane: A combined coupled cluster linear response and molecular quantum defect orbital calculation

The Journal of chemical physics, 2006-03, Vol.124 (12), p.124313-124313-8

2006

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Excitation Energies and Photoabsorption Oscillator Strengths of the Rydberg Series in CF3Cl. A Linear Response and Quantum Defect Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-05, Vol.111 (17), p.3321-3325

2007

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Reduction of the CI dimension based on the use of local orbitals: Application to conjugated systems and excited states

International journal of quantum chemistry, 2006, Vol.106 (3), p.609-622

2006

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Local orbitals for the study of the π→π excitation in polyenes

International journal of quantum chemistry, 2005, Vol.101 (3), p.325-333

2005

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Localized molecular orbitals for excited states of polyenals, polyendials, and polyenones

International journal of quantum chemistry, 2004, Vol.97 (1), p.688-699

2004

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Multistate active spaces from local CAS-SCF molecular orbitals: The photodissociation of HFCO as an example

Journal of computational chemistry, 2005-09, Vol.26 (12), p.1254-1262

2005

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Theoretical Study of Spectral Intensities of Formaldehyde in the Discrete and Continuum Regions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-06, Vol.113 (25), p.7155-7160

2009

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A theoretical study of the rotational structure of the ϵ(0,0) band of NO

International journal of quantum chemistry, 2010-03, Vol.110 (3), p.505-512

2010

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Low-Lying Rydberg States of HCl

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-04, Vol.112 (14), p.3275-3280

2008

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MRSDCI Vertical Excitation Energies and MQDO Intensities for Electronic Transitions to Rydberg States in H2S

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-08, Vol.108 (32), p.6724-6729

2004

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The open shell single reference size-consistent self-consistent singles and doubles configuration interaction method: Application to ionization potentials

The Journal of chemical physics, 2000-01, Vol.112 (4), p.1655-1669

2000

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Excitation Energies and Molecular Quantum Defect Orbital Transition Intensities for Rydberg States of ArH

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2001-10, Vol.105 (42), p.9637-9642

2001

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Application of the open-shell size-consistent self-consistent singles and doubles configuration interaction method to multielectronic transitions in photoelectron spectra

Theoretical chemistry accounts, 2000-07, Vol.104 (3-4), p.252-256

2000

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Application of the size-consistent self-consistent intermediate hamiltonian approach to different SDCI. The excited states of N 2

Chemical physics letters, 1998-07, Vol.291 (3), p.407-413

1998

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Does a Sodium Atom Bind to C 60 ?

Journal of chemical theory and computation, 2005-11, Vol.1 (6), p.1079-1082

2005

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MQDO theoretical study of the C 1Π–X 1Σ + band system of HCl

Chemical physics letters, 2008-02, Vol.452 (4), p.321-325

2008

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Localized molecular orbitals for excited states n→π (CO) excitation

Chemical physics letters, 2003-04, Vol.372 (1), p.22-27

2003

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Reducing CAS-SDCI space. Using selected spaces in configuration interaction calculations in an efficient way

Journal of computational chemistry, 2002-09, Vol.23 (12), p.1157-1165

2002

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Electronic spectrum of F2CO: theoretical calculations of vertical excitation energies and intensities

Theoretical chemistry accounts, 2011-05, Vol.129 (1), p.53-61

2011

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Ab initio study of the C60+Na system

Journal of molecular structure. Theochem, 2004-07, Vol.681 (1-3), p.203-207

2004

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Rydberg, valence and mixed states in the vertical spectrum of HF

Chemical physics letters, 2009-07, Vol.476 (4), p.151-156

2009

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Theoretical study of the discrete and continuum spectrum of BeH

Chemical physics letters, 2008-09, Vol.462 (4), p.344-347

2008

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Excitation Energies and Photoabsorption Oscillator Strengths of the Rydberg Series in CF 3 Cl. A Linear Response and Quantum Defect Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-05, Vol.111 (17), p.3321-3325

2007

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Full configuration interaction calculation of BeH adiabatic states

Full configuration interaction calculation of the low lying valence and Rydberg states of BeH

Lower Rydberg series of methane: A combined coupled cluster linear response and molecular quantum defect orbital calculation

Excitation Energies and Photoabsorption Oscillator Strengths of the Rydberg Series in CF3Cl. A Linear Response and Quantum Defect Study

Reduction of the CI dimension based on the use of local orbitals: Application to conjugated systems and excited states

Local orbitals for the study of the π→π excitation in polyenes

Localized molecular orbitals for excited states of polyenals, polyendials, and polyenones

Multistate active spaces from local CAS-SCF molecular orbitals: The photodissociation of HFCO as an example

Theoretical Study of Spectral Intensities of Formaldehyde in the Discrete and Continuum Regions

A theoretical study of the rotational structure of the ϵ(0,0) band of NO

Low-Lying Rydberg States of HCl

MRSDCI Vertical Excitation Energies and MQDO Intensities for Electronic Transitions to Rydberg States in H2S

The open shell single reference size-consistent self-consistent singles and doubles configuration interaction method: Application to ionization potentials

Excitation Energies and Molecular Quantum Defect Orbital Transition Intensities for Rydberg States of ArH

Application of the open-shell size-consistent self-consistent singles and doubles configuration interaction method to multielectronic transitions in photoelectron spectra

Application of the size-consistent self-consistent intermediate hamiltonian approach to different SDCI. The excited states of N 2

Does a Sodium Atom Bind to C 60 ?

MQDO theoretical study of the C 1Π–X 1Σ + band system of HCl

Localized molecular orbitals for excited states n→π (CO) excitation

Reducing CAS-SDCI space. Using selected spaces in configuration interaction calculations in an efficient way

Electronic spectrum of F2CO: theoretical calculations of vertical excitation energies and intensities

Ab initio study of the C60+Na system

Rydberg, valence and mixed states in the vertical spectrum of HF

Theoretical study of the discrete and continuum spectrum of BeH

Excitation Energies and Photoabsorption Oscillator Strengths of the Rydberg Series in CF 3 Cl. A Linear Response and Quantum Defect Study

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