UB Paderborn / Katalog / Suche / in CDI

Determination of spin Hamiltonians from projected single reference configuration interaction calculations. I. Spin 1/2 systems

The Journal of chemical physics, 2010-07, Vol.133 (4), p.044106-044106-11

2010

Volltextzugriff (PDF)

Physical analysis of the through-ligand long-distance magnetic coupling: spin-polarization versus Anderson mechanism

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (26), p.12314-12320

2011

Volltextzugriff (PDF)

FORTRAN Interface for Code Interoperability in Quantum Chemistry: The Q5Cost Library

Journal of chemical information and modeling, 2007-05, Vol.47 (3), p.1271-1277

2007

Volltextzugriff (PDF)

Electronic description using both localized and delocalized orbitals: application to a transition metal system

Chemical physics letters, 2003-09, Vol.378 (5), p.503-508

2003

Volltextzugriff (PDF)

One-electron pseudopotential study of NanFn−1 clusters (2⩽n⩽29). I. Electronic and structural properties of the ground state

The Journal of chemical physics, 1999-04, Vol.110 (16), p.7871-7883

1999

Volltextzugriff (PDF)

The use of local orbitals in multireference calculations

Molecular physics, 2003-05, Vol.101 (9), p.1389-1398

2003

Volltextzugriff (PDF)

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

Volltextzugriff (PDF)

Localized Multi-Reference Approach for Mixed-Valence Systems

Selected Papers From ICNAAM 2007 and ICCMSE 2007 (AIP Conference Proceedings Volume 1046), 2008, Vol.1046, p.3-6

2008

Volltextzugriff (PDF)

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

Volltextzugriff (PDF)

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

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

2004

Volltextzugriff (PDF)

Molecular electric quadrupole moments calculated with matrix dressed SDCI

Chemical physics letters, 2002-06, Vol.359 (3), p.343-348

2002

Volltextzugriff (PDF)

Size-consistent self-consistent configuration interaction from a complete active space

Chemical physics letters, 1998-04, Vol.286 (3), p.211-220

1998

Volltextzugriff (PDF)

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

Volltextzugriff (PDF)

Can density functional methods be used for open-shell actinide molecules? Comparison with multiconfigurational spin-orbit studies

The Journal of chemical physics, 2004-09, Vol.121 (11), p.5312-5321

2004

Volltextzugriff (PDF)

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

Volltextzugriff (PDF)

A novel perturbation-based complete active space–self-consistent-field algorithm: Application to the direct calculation of localized orbitals

The Journal of chemical physics, 2002-12, Vol.117 (23), p.10525-10533

2002

Volltextzugriff (PDF)

Metal−Ligand Delocalization in Magnetic Orbitals of Binuclear Complexes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-09, Vol.106 (35), p.8146-8155

2002

Volltextzugriff (PDF)

Self-consistent intermediate Hamiltonians: A coupled cluster type formulation of the singles and doubles configuration interaction matrix dressing

The Journal of chemical physics, 1995-08, Vol.103 (7), p.2576-2588

1995

Volltextzugriff (PDF)

Direct generation of local orbitals for multireference treatment and subsequent uses for the calculation of the correlation energy

The Journal of chemical physics, 2002-06, Vol.116 (23), p.10060-10068

2002

Volltextzugriff (PDF)

Correlated ab Initio Study of the Excited State of the Iron-Coordinated-Mode Noninnocent Glyoxalbis(mercaptoanil) Ligand

Inorganic chemistry, 2006-04, Vol.45 (8), p.3212-3216

2006

Volltextzugriff (PDF)

Size-consistent self-consistent configuration interaction from a complete active space: Excited states

The Journal of chemical physics, 1998-11, Vol.109 (19), p.8275-8282

1998

Volltextzugriff (PDF)

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

Volltextzugriff (PDF)

Local Orbitals for the Truncation of Inactive Space: Application to Magnetic Systems

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2003-09, Vol.107 (38), p.7581-7588

2003

Volltextzugriff (PDF)

Acetone–water complexes at MRCI level using localized orbitals: n → π ∗ and π → π ∗ electronic transitions

Chemical physics letters, 2008-01, Vol.451 (1), p.141-146

2008

Volltextzugriff (PDF)

Large systems at ab initio multireference level: a cheap treatment thanks to a division into fragments

The Journal of chemical physics, 2005-09, Vol.123 (10), p.104105-104105

2005

Volltextzugriff (PDF)

Menü

Weitere Dienste

Einstellungen

Determination of spin Hamiltonians from projected single reference configuration interaction calculations. I. Spin 1/2 systems

Physical analysis of the through-ligand long-distance magnetic coupling: spin-polarization versus Anderson mechanism

FORTRAN Interface for Code Interoperability in Quantum Chemistry: The Q5Cost Library

Electronic description using both localized and delocalized orbitals: application to a transition metal system

One-electron pseudopotential study of NanFn−1 clusters (2⩽n⩽29). I. Electronic and structural properties of the ground state

The use of local orbitals in multireference calculations

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

Localized Multi-Reference Approach for Mixed-Valence Systems

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

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

Molecular electric quadrupole moments calculated with matrix dressed SDCI

Size-consistent self-consistent configuration interaction from a complete active space

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

Can density functional methods be used for open-shell actinide molecules? Comparison with multiconfigurational spin-orbit studies

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

A novel perturbation-based complete active space–self-consistent-field algorithm: Application to the direct calculation of localized orbitals

Metal−Ligand Delocalization in Magnetic Orbitals of Binuclear Complexes

Self-consistent intermediate Hamiltonians: A coupled cluster type formulation of the singles and doubles configuration interaction matrix dressing

Direct generation of local orbitals for multireference treatment and subsequent uses for the calculation of the correlation energy

Correlated ab Initio Study of the Excited State of the Iron-Coordinated-Mode Noninnocent Glyoxalbis(mercaptoanil) Ligand

Size-consistent self-consistent configuration interaction from a complete active space: Excited states

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

Local Orbitals for the Truncation of Inactive Space: Application to Magnetic Systems

Acetone–water complexes at MRCI level using localized orbitals: n → π ∗ and π → π ∗ electronic transitions

Large systems at ab initio multireference level: a cheap treatment thanks to a division into fragments

Suchergebnisse filtern