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Simulation of electronic
spectra using coupled-cluster methods.
Abstract It
is not widely appreciated that methods based on equation-of-motion (or | ||

Analytic gradients
for the coupled-cluster singles, doubles, and triples
Abstract The
first implementation of analytic gradients for the coupled-cluster | ||

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Computational Discovery of a Novel Automerization Process for
Abstract Both
DFT and CCSD and CCSD(T) computational methods indicate that | ||

Computational discovery
of a novel automerization process for
.
Abstract [reaction:
see text] Both DFT and CCSD and CCSD(T) computational methods
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Coupled-cluster theory,
pseudo-Jahn-Teller effects and conical
Abstract A
detailed anal. of the strengths and weaknesses of coupled-cluster and | ||

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Microwave Spectra
and Molecular Structures of (Z)-Pent-2-en-4-ynenitrile
Abstract Accurate
equil. structures have been detd. for (Z)-pent-2-en-4-ynenitrile | ||

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A comparison of excited
state properties for iterative approximate triples
Abstract A
computational study of the potential energy curves of the 1.PI. state of | ||

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On the photoelectron
spectrum of p-benzoquinone. Stanton, John F.;
Abstract A high-resoln.
photoelectron spectrum of p-benzoquinone in the low energy | ||

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Problematic p-benzyne:
Orbital instabilities, biradical character, and
. Abstract The
equil. geometry, harmonic vibrational frequencies, and IR transition | ||

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The equilibrium structure
of the ammonium radical Rydberg ground state.
Abstract The
equil. structure of the ammonium radical is detd. by an extrapolation | ||

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The accurate determination
of molecular equilibrium structures. Bak,
Abstract Equil.
structures of 19 mols. were detd. by using least-squares fits | ||

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Simulation of vibronic
spectra using coupled-cluster excited state methods.
Abstract It
is not widely appreciated that methods based on equation-of-motion (or | ||

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Equilibrium geometries of cyclic SiC3 isomers. Stanton, John
F.; Gauss,
Abstract Equil.
geometries of two isomers of cyclic SiC3 are detd. by both large |

Abstract The electronic
spectrum of singlet propadienylidene (H2C=C=C:) matrix | ||

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Barrier to Methyl Internal Rotation of Cis- and Trans-2-Methylvinoxy
Abstract The
jet-cooled laser induced fluorescence spectrum of the ~B .rarw. ~X | ||

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Computational Studies of C6H2 Isomers. Sattelmeyer,
Kurt W.; Stanton,
Abstract High-level
ab initio methods are used to characterize nine isomers of C6H2. | ||

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Barrier to Methyl Internal Rotation of 1-Methylvinoxy
Radical in the
Abstract The
jet-cooled laser induced fluorescence spectrum of the ~B .rarw. ~X | ||

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Analytic
second derivatives in high-order many-body perturbation and
Abstract A
review with 130 refs. The history of analytic first- and second-deriv. | ||

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Analytic first and second derivatives for the CCSDT-n (n = 1-3)
models: a
Abstract Analytic
first and second derivs. of the energy are implemented for | ||

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Some surprising failures of Brueckner coupled cluster theory.
Crawford,
Abstract Brueckner
coupled cluster (B-CC) methods have seen a considerable rise in | ||

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Reviews in Computational Chemistry, Volume
13. Edited by Kenny B. Lipkowitz
| ||

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Pauling's Legacy: Modern Modelling of the
Chemical Bond. Theoretical &
| ||

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Abstract The
re structure of benzene is revised on the basis of high-level quantum | ||

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Equilibrium
structure of LiCCH. Gauss, Jurgen; Stanton, John F..
Abstract A coupled-cluster
study of LiCCH is presented to provide state-of-the-art | ||

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The re Structure of Cyclopropane. Gauss,
Juergen; Cremer, Dieter;
Abstract A long-standing
controversy regarding the re structure of cyclopropane is | ||

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Equilibrium Structure of cis-Hex-3-ene-1,5-diyne and Relevance
to the
Abstract An
accurate gas-phase structure detn. of cis-hex-3-ene-1,5-diyne (1), the |

The electronic spectrum
of pyrrole. Christiansen, Ove; Gauss, Jurgen;Stanton, John F.; Jorgensen, Poul.
Institut fur Physikalische Chemie,
Abstract The
electronic spectrum of pyrrole has been investigated by performing | ||

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Conformations of [10]Annulene:
More Bad News for Density Functional Theory
Abstract The
mol. structures and relative energies of several of the lowest-energy | ||

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A simple scheme for
the direct calculation of ionization potentials with
Abstract Vertical ionization
potentials can be obtained from existing computer | ||

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A refined estimate of the bond length of methane. Stanton, John
F..
Abstract The
equil. structure of methane is detd. by two different procedures. The | ||

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Application of an
equation-of-motion coupled cluster method including
Abstract A method
proposed some time ago to correct for residual correlation effects | ||

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Rotational spectrum and theoretical structure of the carbene
HC4N.
Abstract Following
a high-level coupled cluster calcn., the rotational spectrum of | ||

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The electronic spectrum of pyrrole. Christiansen, Ove; Gauss,
Jurgen;
Abstract The
electronic spectrum of pyrrole has been investigated by performing | ||

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Frequency-dependent
polarizabilities and first hyperpolarizabilities of CO
Abstract Frequency-dependent
electronic polarizabilities and 1st | ||

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Vibrational
structure in the vinylidene anion photoelectron spectrum:
Abstract Photoelectron
spectra of the vinylidene anion exhibit rich vibrational | ||

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Coupled-cluster studies
of singlet propynylidene. Stanton, John F.;
Abstract The
equil. geometry of singlet propynylidene is studied with high level | ||

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Structure and Energetics of Isomers of the Interstellar Molecule
C5H.
Abstract High-level
ab initio methods based on the coupled cluster approxn. have | ||

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Anharmonic force fields
from analytic CCSD(T) second derivatives: HOF and
. Abstract The
recent implementation of analytic second derivs. for CCSD(T) (coupled | ||

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Jahn-Teller Effect
in VF3. Solomonik, Victor G.; Boggs, James E.;
Abstract A computational
study of the two lowest-lying electronic states, 3A'2 and | ||

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An estimation of the isomerization energy of acetylene. Stanton,
John
Abstract An
accurate prediction of the adiabatic energy difference sepg. C2H2 and |

Analytic UHF-CCSD(T)
second derivatives. Implementation and application to
Abstract An
implementation of analytic open-shell UHF-CCSD(T) 2nd derivs. is | ||

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Investigation of an asymmetric triple-excitation correction
for
Abstract A
correction for the effects of connected triple excitations to the | ||

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Triple excitation
effects in coupled-cluster calculations of
Abstract The authors
describe an implementation of an analytic scheme for the calcn. | ||

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Photochemical automerization
of propadienylidene (H2C=C=C:). DePinto,
Abstract Singlet
[13C]propadienylidene displays an intriguing photochem. | ||

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The effect of triple excitations in coupled cluster calculations
of
Abstract Frequency-dependent
polarizabilities have been implemented within the CC3 | ||

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Polyclonal antibody
catalytic variability. Stephens, David B.; Thomas,
Abstract We
have performed a systematic variability study of polyclonal antibody | ||

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Anharmonicity in the
ring stretching modes of diborane. Stanton, John Abstract Conspicuous
differences between ab initio harmonic frequencies for the | ||

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The equilibrium structure and fundamental vibrational frequencies
of
Abstract Complete
sets of quadratic and cubic force consts. calcd. for 4 isotopomers | ||

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A coupled cluster study of the 11A1g and 11B2u states of benzene.
Abstract A theor.
investigation of the equil. structures and harmonic frequencies of |

A coupled cluster
study of the 11A1g and 11B2u states of benzene.
Abstract A
theor. investigation of the equil. structures and harmonic frequencies of | ||

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Why CCSD(T) works:
a different perspective. Stanton, John F.. . Abstract The
original motivation for the CCSD(T) method was an attempt to treat the | ||

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Hartree-Fock orbital
instability envelopes in highly correlated
Abstract The
effects of Hartree-Fock orbital instabilities on force const. | ||

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Analytic evaluation
of second derivatives of the energy: computational
. Abstract Various
strategies were analyzed for calcg. CCSD and CCSD(T) second | ||

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Structures and Stabilities
of C5H2 Isomers: Quantum Chemical Studies.
. Abstract Five
isomers of the carbon-rich mol. C5H2 are investigated computationally, | ||

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Analytic CCSD(T) second
derivatives. Gauss, Juergen; Stanton, John F..
. Abstract A general-purpose
implementation of analytic CCSD(T) 2nd derivs. is | ||

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Electron correlation effects on the calculated 13C NMR spectra
of vinyl
Abstract A
study of calcd. 13C NMR chem. shifts in vinyl cations is presented. The | ||

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The ~C 2A2 excited
state of NO2: evidence for a Cs equilibrium structure
Abstract The
geometry and harmonic vibrational frequencies of the ~C 2A2 electronic | ||

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Computational Evidence
for a Metastable Polar Isomer of Beryllium
Abstract Intuitive
arguments suggesting that a stable polar isomer of BeB2H8 might | ||

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Theoretical study
of electronically excited cis- and trans-glyoxal.
Abstract The
equation-of-motion coupled cluster method for excitation energies in | ||

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Structures, Automerizations,
and Isomerizations of C3H2 Isomers.
Abstract A combination
of expt. and theory provides insight into the structure and | ||

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A simple correction to final state energies of doublet radicals
described
Abstract Equations
(18), (19), (20), (21), (27), (28), (29) and Table 1 are cor. | ||

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Electronic Spectrum of Propadienylidene (H2C:C:C:). Stanton,
John F.;
Abstract The
electronic absorption spectrum of propadienylidene (H2C:C:C:) (1) has | ||

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Nuclear magnetic shielding
constants in the CC2 model. Christiansen,
Abstract Test calcns. of nuclear
magnetic shielding consts. in the CC2 model were | ||

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Vibrational assignment
of the S1 fluorescence excitation spectrum of formyl
Abstract The
S1 fluorescence excitation spectrum of jet-cooled formyl fluoride, HFCO |

Ab initio MO studies
on the photodissociation of C2H2 from the S1 (1Au)
Abstract Ab initio
MO calcns. at the EOM-CCSD and CASSCF level have been carried out | ||

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CCSD(T) calculation
of NMR chemical shifts: consistency of calculated and
Abstract The
source of conspicuous disagreement between theory and expt. for the | ||

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Application of the equation-of-motion coupled cluster method
to excited
Abstract The
equation-of-motion (or linear response) coupled cluster (EOMCC) method | ||

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The first excited
singlet state of s-tetrazine: A theoretical analysis of
Abstract The
equation-of-motion coupled cluster method for excited electronic states | ||

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A simple correction
to final state energies of doublet radicals described
Abstract A computationally
inexpensive energy correction is suggested for radicals | ||

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The ~A 1Au state and
the T2 potential surface of acetylene: Implications
Abstract The
cis-trans isomerization reaction on the T2 surface of acetylene and the | ||

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Pseudorotational interconversion
of the 2A1 and 2B2 states of HCOO.
Abstract The
lowest potential energy surface for the .sigma. formyloxyl radical | ||

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Perturbative treatment
of triple excitations in coupled-cluster
Abstract A theory
for the calcn. of nuclear magnetic shielding consts. at the |

Many-body methods
for excited state potential energy surfaces. II. Analytic
Abstract Two
distinct theor. formalisms are developed for evaluating second derivs. | ||

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A comparison of single reference methods for characterizing
stationary
Abstract The
accuracy of geometries, vibrational frequencies and dipole moments of | ||

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Coupled-cluster calculations of nuclear magnetic resonance chemical
shifts.
Abstract Theory
and implementation of the gauge-including AO (GIAO) ansatz for the | ||

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Analytic energy derivatives
for the equation-of-motion coupled-cluster
Abstract The
general theory of analytic derivs. for the equation-of-motion coupled | ||

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Accurate computations of 77Se NMR chemical shifts with the GIAO-CCSD
Abstract Relative
NMR chem. shifts (.delta.(Se)) were computed at the GIAO-MBPT(2) | ||

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Perturbative treatment
of the similarity transformed Hamiltonian in
Abstract A
series of size-consistent approxns. to the equation-of-motion coupled | ||

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Strong pseudo Jahn-Teller
effect in the cyclic C3H radical. Stanton,
. Abstract A computational
study of the structure and properties of the ground (~X |

Analytical energy
derivatives for ionized states described by the
Abstract The theory
for analytic energy derivs. of excited electronic states | ||

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On the equilibrium bond length of ammonia in the first excited
singlet
Abstract The
equation-of-motion coupled-cluster method in the singles and doubles | ||

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Gauge-invariant calculation of nuclear magnetic shielding constants
at the
Abstract The
gauge-including AO (GIAO) method for the gauge-invariant calcn. of | ||

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Applications of post-Hartree-Fock
methods: a tutorial. Bartlett, Rodney
Abstract This
article is a tutorial on the intelligent use of post-Hartree-Fock | ||

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C2H4B2N2: Ab Initio
Prediction of Structure and Properties of Ring and
Abstract The
authors present the MBPT(2) and coupled cluster description of the | ||

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Some predictions relevant to future spectroscopic observation
of S1
Abstract The equation-of-motion
coupled cluster method is used to obtain a precise | ||

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Stationary points
on the S1 potential energy surface of C2H2. Stanton,
Abstract Recent theor.
developments that facilitate characterization of | ||

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On the extent of spin contamination in open-shell coupled-cluster
wave
Abstract A
study was made of the spin purity of states described by the | ||

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Analytic energy gradients
for the equation-of-motion coupled-cluster
Abstract A
recently developed theory for calcg. analytic first derivs. of the energy | ||

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Calculation of C6
dispersion constants with coupled-cluster theory.
Abstract The
recently introduced coupled-cluster effective-hamiltonian (CC-EH) |

Many-body methods
for excited state potential energy surfaces. I. General
Abstract The formal
theory is presented for calcg. the analytic 1st deriv. of the | ||

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Linear and cyclic
isomers of the carbon tetraatomic molecules. A
Abstract The
ground electronic states of linear and rhombic C4 have been studied by | ||

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A coupled-cluster
based effective Hamiltonian method for dynamic electric
Abstract A
coupled-cluster-based approach is described for calcg. dynamic | ||

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A CCSD(T) investigation
of carbonyl oxide and dioxirane. Equilibrium
Abstract A
CCSD and CCSD(T) investigation of carbonyl oxide (1) and its cyclic | ||

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Does chlorine peroxide
exhibit a strong, ultraviolet absorption near 250
Abstract A theor.
investigation of the low-lying singlet electronic states of | ||

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The equation-of-motion,
coupled-cluster method. A systematic biorthogonal
Abstract A
comprehensive overview of the equation of motion coupled-cluster (EOM-CC) |

The ACES II program
system. Stanton, John F.; Gauss, Juergen; Watts,
Abstract ACES
II, a new program system for ab initio electronic structure calcns. is | ||

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Analytic restricted
open-shell Hartree-Fock-many-body perturbation
Abstract The communication
extends the authors' previous work implementing the | ||

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Restricted-open-shell-Hartree-Fock-based many-body perturbation
theory:
Abstract A
new approach for many-body perturbation theory (MBPT) built upon a | ||

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On the choice of orbitals for symmetry breaking problems with
application
Abstract The
suitability of using approx. Brueckner determinants in coupled-cluster | ||

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Analytic restricted
open-shell Hartree-Fock-many-body perturbation
Abstract The communication
extends the authors' previous work implementing the | ||

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Restricted-open-shell-Hartree-Fock-based
many-body perturbation theory:
Abstract A
new approach for many-body perturbation theory (MBPT) built upon a | ||

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On the choice of orbitals for symmetry breaking problems with
application
Abstract The
suitability of using approx. Brueckner determinants in coupled-cluster | ||

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Fock space multireference
coupled-cluster theory for general single
Abstract The technique
of Fock space multireference coupled-cluster (FSMRCC) theory | ||

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Interconversion of
diborane(4) isomers. Stanton, John F.; Gauss,
Abstract Highly correlated
electronic structure calcns. using many-body perturbation | ||

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Investigation of the electronic structure and spectroscopy of
Jahn-Teller
Abstract The
electronic structure and spectroscopy of C60+ is examd. using the INDO
| ||

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Analytic evaluation
of second derivatives using second-order many-body
Abstract Explicit
spin-orbital equations are presented for the second deriv. of the | ||

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A
systematic coupled-cluster investigation of structure and vibrational
Abstract Structure
and harmonic frequencies of ketenyl radical from UHF, MBPT(2), | ||

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Many-body perturbation
theory with a restricted open-shell Hartree-Fock
Abstract A new, efficient
ROHF-based MBPT method is presented. The method, which is | ||

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Analytic MBPT energy
derivatives: a powerful tool for the interpretation
Abstract A
review with 142 refs. on a no. of chem. applications of analytic energy | ||

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Stability and energetics
of metastable molecules: tetraazatetrahedrane
Abstract By use of
ab initio SCF (SCF), coupled-cluster, and many-body perturbation |

Analytic evaluation
of energy gradients at the coupled-cluster singles and
Abstract Analytic
formulas for the evaluation of energy gradients at the | ||

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Coupled-cluster open-shell analytic gradients: implementation
of the
Abstract Analytic energy
gradients for the coupled-cluster singles and doubles | ||

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Analytic energy gradients for open-shell coupled-cluster singles
and
Abstract The
theory of analytic energy gradients for the open-shell CCSD method | ||

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A benchmark coupled-cluster
single, double, and triple excitation (CCSDT)
Abstract We
report a benchmark calcn. of the structure and harmonic vibrational | ||

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Potential nonrigidity
of the nitrate (NO3) free radical. Stanton, John
Abstract The
form of the NO3 potential surface was inferred indirectly by calcg. | ||

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A coupled-cluster
study of the ground state of the carbon triatomic
Abstract We report
calcns. of the structure and harmonic frequencies of the 2B2 | ||

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A direct product decomposition approach for symmetry exploitation
in
Abstract An
anal. of the matrix contractions involved in many-body perturbation | ||

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The role of theory in studies of the diborane pyrolysis sequence.
Abstract Theor.
studies to 4th order, or at coupled cluster levels using large basis | ||

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Low-lying isomers of the chlorine oxide dimer: a theoretical
study.
Abstract The
ab initio thermochem. stabilities have been calcd. for three isomers of | ||

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Point group symmetry
and Cartesian force constant redundancy. Stanton,
Abstract A procedure
for identifying redundancy in the Cartesian force const. matrix | ||

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Harmonic vibrational frequencies and infrared intensities from
analytic
Abstract Recently
developed 4th-order many-body perturbation theory [MBPT(4)] |

Highly correlated
single reference studies of the ozone potential surface.
CAN 112:125558 AN 1990:125558 CAPLUS (Copyright 2002 ACS) Abstract Highly
correlated many-body perturbation theory (MBPT) and coupled-cluster | ||

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Electron correlation
effects on the structure, stability and properties of
| ||

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An empirically adjusted
Newton-Raphson algorithm for finding local minima
Abstract A
simple extension of the Newton-Raphson method is proposed that approx. | ||

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The equilibrium structure and harmonic vibrational frequencies
of ozone:
Abstract The results obtained by the authors earlier (1989) are reinterpreted. | ||

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A theoretical study
of the unimolecular dissociation of diborane.
Abstract A
review with 23 refs. is given with discussion of quantum chem. methods | ||

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Early stages of diborane
pyrolysis: a computational study. Stanton,
Abstract Methods
of many-body perturbation theory and the coupled-cluster approxn.
| ||

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A theoretical investigation
of the structure and properties of BH5.
Abstract The
intermol. complex between borane (BH3) and H2 is studied with methods | ||

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Correlated studies
of infrared intensities. Stanton, John F.; Lipscomb,
Abstract Coupled-cluster
and many-body perturbation theories were applied to an | ||

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Highly
correlated single-reference studies of the ozone potential surface.
Abstract The
potential energy surface of ozone in the vicinity of the equil. | ||

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Electron correlation effects on the ground-state structure and
stability of
Abstract Coupled
cluster and MBPT theories are applied to a study of the |

Computation of quadratic
electric dipole moment functions. Stanton,
Abstract A numerically
reliable method is described for calcn. of mol. | ||

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Structure, energetics,
and vibrational spectra of beryllium borohydride
Abstract Several
structures of beryllium borohydride (BeB2H8) have been studied with |

A coupled-cluster
and MBPT study of diborane(6) and borane(3). Stanton,
Abstract The
CC and MBPT are applied to study of diborane and borane. Results for |

Application of Miller's
classical path approximation to the calculation of
Abstract Miller's
classical-limit expression for the thermally averaged probability | ||

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Simple extension of
the classical path treatment for anharmonic
Abstract W.
H. Miller's (1971) classical path approxn. for calcg. the probability d. |

Electron diffraction
studies of hot molecules. IV. Asymmetries of
Abstract Highly
significant improvements in the agreement between obsd. and calcd. |