Related references
Note: Only part of the references are listed.Looking at self-consistent-charge density functional tight binding from a semiempirical perspective
Nikolaj Otte et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Quantum-chemical investigation of the structures and electronic spectra of the nucleic acid bases at the coupled cluster CC2 level
Timo Fleig et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Electronic coupling in the excited electronic state of stacked DNA base homodimers
Hans-Hermann Ritze et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
Conical intersections in thymine
Serhiy Perun et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Ab initio finite-temperature electronic absorption spectrum of formamide
Nicholas A. Besley et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
A three-state model for the photophysics of adenine
Luis Serrano-Andres et al.
CHEMISTRY-A EUROPEAN JOURNAL (2006)
Singly and doubly excited states of butadiene, acrolein, and glyoxal: Geometries and electronic spectra
Biswajit Saha et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
The vertical electronic spectrum of pyrrole:: A second and third order n-electron valence state perturbation theory study
Mariachiara Pastore et al.
CHEMICAL PHYSICS LETTERS (2006)
Multi-state multi-reference Moller-Plesset second-order perturbation theory for molecular calculations
J Franz
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2006)
Benchmarking two-photon absorption with CC3 quadratic response theory, and comparison with density-functional response theory -: art. no. 054322
MJ Paterson et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Excited-state potential energy surface for the photophysics of adenine
L Blancafort
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
Theoretical study toward understanding ultrafast internal conversion of excited 9H-adenine
H Chen et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies
LA Curtiss et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Quantum chemical investigation of the electronic spectra of the keto, enol, and keto-imine tautomers of cytosine
K Tomic et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
A new pathway for the rapid decay of electronically excited adenine
CM Marian
JOURNAL OF CHEMICAL PHYSICS (2005)
Theoretical study of the electronic gas-phase spectrum of glycine, alanine, and related amines and carboxylic acids
A Osted et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
On the low-lying excited states of sym-triazine-based herbicides
JM Oliva et al.
CHEMPHYSCHEM (2005)
A systematic theoretical investigation of the lowest valence- and Rydberg-excited singlet states of trans-butadiene.: The character of the 11Bu (V) state revisited
M Dallos et al.
THEORETICAL CHEMISTRY ACCOUNTS (2004)
Calibration of the n-electron valence state perturbation theory approach
RWA Havenith et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)
G Ghigo et al.
CHEMICAL PHYSICS LETTERS (2004)
Radiationless decay of excited states of uracil through conical intersections
S Matsika
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
On the vertical excitation energy of cyclopentadiene
YJ Bomble et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
A quasidegenerate formulation of the second order n-electron valence state perturbation theory approach
C Angeli et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
The π → π* excited states of long linear polyenes studied by the CASCI-MRMP method
Y Kurashige et al.
CHEMICAL PHYSICS LETTERS (2004)
Photochemistry of ethylene: A multireference configuration interaction investigation of the excited-state energy surfaces
M Barbatti et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Higher-order equation-of-motion coupled-cluster methods
S Hirata
JOURNAL OF CHEMICAL PHYSICS (2004)
Ab initio MR-CISD study of gas-phase basicity of formamide in the first excited singlet state
I Antol et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Optimized Jastrow-Slater wave functions for ground and excited states: Application to the lowest states of ethene
F Schautz et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Electronic and vibrational excitation in gas phase thymine and 5-bromouracil by electron impact
R Abouaf et al.
CHEMICAL PHYSICS LETTERS (2003)
A spectroscopy oriented configuration interaction procedure
F Neese
JOURNAL OF CHEMICAL PHYSICS (2003)
MOLCAS:: a program package for computational chemistry
G Karlström et al.
COMPUTATIONAL MATERIALS SCIENCE (2003)
Analytical energy gradients for internally contracted second-order multireference perturbation theory
P Celani et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Multireference perturbation theory with optimized partitioning. II. Applications to molecular systems
HA Witek et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)
The singlet electronic states of pyrrole:: a theoretical study by both ab initio multi-reference configuration interaction methods and time-dependent density functional theory and a reconsideration of the experimental VUV spectral data
MH Palmer et al.
MOLECULAR PHYSICS (2003)
Photoinduced dynamics of the valence states of ethene: A six-dimensional potential-energy surface of three electronic states with several conical intersections
RP Krawczyk et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Ultrafast internal conversion of excited cytosine via the lowest ππ* electronic singlet state
M Merchán et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2003)
Theoretical study of the low-lying excited singlet states of furan
EV Gromov et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Ab initio molecular dynamics with equation-of-motion coupled-cluster theory: electronic absorption spectrum of ethylene
KK Baeck et al.
CHEMICAL PHYSICS LETTERS (2003)
Singlet and triplet valence excited states of pyrimidine
G Fischer et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Substantial errors from time-dependent density functional theory for the calculation of excited states of large π systems
S Grimme et al.
CHEMPHYSCHEM (2003)
The vertical spectrum of H2CO revisited:: (SC)2-CI and CC calculations
J Pitarch-Ruiz et al.
MOLECULAR PHYSICS (2003)
Calculation of ground and excited state potential energy curves of the MgAr complex using the coupled cluster approximate triples model CC3
K Hald et al.
CHEMICAL PHYSICS LETTERS (2002)
A revised MRCI-algorithm coupled to an effective valence-shell Hamiltonian. II. Application to the valence excitations of butadiene
P Strodel et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Electronic excitation and singlet-triplet coupling in uracil tautomers and uracil-water complexes - A quantum chemical investigation
CM Marian et al.
EUROPEAN PHYSICAL JOURNAL D (2002)
Gaussian-3 and related methods for accurate thermochemistry
LA Curtiss et al.
THEORETICAL CHEMISTRY ACCOUNTS (2002)
Comparison of multireference Moller-Plesset theory and time-dependent methods for the calculation of vertical excitation energies of molecules
M Parac et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
The restricted active space (RAS) state interaction approach with spin-orbit coupling
PÅ Malmqvist et al.
CHEMICAL PHYSICS LETTERS (2002)
Theoretical characterization of the lowest-energy absorption band of pyrrole
BO Roos et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Excited and ionized states of p-benzoquinone and its anion radical:: SAC-CI theoretical study
Y Honda et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Implementation of electronic ground states and singlet and triplet excitation energies in coupled cluster theory with approximate triples corrections
K Hald et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
A CASCI-MRMP method based on Kohn-Sham orbitals
Y Nakao et al.
MOLECULAR PHYSICS (2002)
Simultaneous calculation of Rydberg and valence excited states of formaldehyde
T Müller et al.
THEORETICAL CHEMISTRY ACCOUNTS (2001)
CC3 triplet excitation energies using an explicit spin coupled excitation space
K Hald et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Triplet excitation energies in full configuration interaction and coupled-cluster theory
H Larsen et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Quantum dressed classical mechanics: application to non-adiabatic processes
GD Billing
CHEMICAL PHYSICS LETTERS (2001)
An analysis and implementation of a general coupled cluster approach to excitation energies with application to the B2 molecule
K Hald et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Ab initio investigation of the potential energy surfaces involved in the photophysics of s-trans-1,3-butadiene
B Ostojic et al.
CHEMICAL PHYSICS (2001)
Theoretical study of the photophysics of adenine in solution: Tautomerism, deactivation mechanisms, and comparison with the 2-aminopurine fluorescent isomer
B Mennucci et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Negative solubility coefficient of methylated cyclodextrins in water:: A theoretical study
EB Starikov et al.
CHEMICAL PHYSICS LETTERS (2001)
Electronic excitation and ionization spectra of azabenzenes: Pyridine revisited by the symmetry-adapted cluster configuration interaction method
J Wan et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
The effect of correcting the size-extensivity error in singles and doubles configuration interaction excitation energies
J Pitarch-Ruiz et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2001)
Excited electronic states of p-benzoquinone
J Weber et al.
CHEMICAL PHYSICS (2001)
On the importance of third- and fourth-order corrections in multi-reference Moller-Plesset theory
S Grimme et al.
CHEMICAL PHYSICS LETTERS (2001)
Electronic excitation energies of pyrimidine studied using coupled cluster response theory
A Ohrn et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2001)
Ab initio modeling of excited state absorption of polyenes
P Cronstrand et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2001)
Triplet excitation energies in the coupled cluster singles and doubles model using an explicit triplet spin coupled excitation space
K Hald et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Electronic excitation spectra of furan and pyrrole: Revisited by the symmetry adapted cluster-configuration interaction method
J Wan et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Full configuration interaction benchmarking of coupled-cluster models for the lowest singlet energy surfaces of N2
H Larsen et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Electronic excitation and ionization spectra of cyclopentadiene: Revisit by the symmetry-adapted cluster-configuration interaction method
J Wan et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
CC2 excitation energy calculations on large molecules using the resolution of the identity approximation
C Hättig et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Linear response CC2 triplet excitation energies
K Hald et al.
CHEMICAL PHYSICS LETTERS (2000)
The low-lying excited states of pyridine
ZL Cai et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
Extended similarity transformed equation-of-motion coupled cluster theory (extended-STEOM-CC): Applications to doubly excited states and transition metal compounds
M Nooijen et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Electronic excitation spectrum of s-tetrazine:: An extended-STEOM-CCSD study
M Nooijen
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
On the vertical and adiabatic excitation energies of the 21Ag, state of trans-1,3-butadiene
J Lappe et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
Atomic integral driven second order polarization propagator calculations of the excitation spectra of naphthalene and anthracene
KL Bak et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Singlet excited states of Be2
M Pecul et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Assessment of Gaussian-3 and density functional theories for a larger experimental test set
LA Curtiss et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
S1-S2 vibronic coupling in trans-1,3,5-hexatriene.: I.: Electronic structure calculations
C Woywod et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Multi-reference Moller-Plesset theory: computational strategies for large molecules
S Grimme et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2000)
Theoretical calculations of excited state absorption
P Cronstrand et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2000)