4.4 Review

Quantitative quantum chemistry

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Review Chemistry, Physical

Accurate ab initio computation of thermochemical data for C3Hx (x=0,...,4) species

Jorge Aguilera-Iparraguirre et al.

CHEMICAL PHYSICS (2008)

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Diagonal orbital-invariant explicitly-correlated coupled-cluster method

David P. Tew et al.

CHEMICAL PHYSICS LETTERS (2008)

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Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B-Ne, and Al-Ar

Kirk A. Peterson et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

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Explicitly correlated RMP2 for high-spin open-shell reference states

Gerald Knizia et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

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Application of the correlation consistent composite approach (ccCA) to third-row (Ga-Kr) molecules

Nathan J. DeYonker et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)

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Heats of formation of triplet ethylene, ethylidene, and acetylene

Minh Tho Nguyen et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2008)

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Coupled-cluster methods with perturbative inclusion of explicitly correlated terms: a preliminary investigation

Edward F. Valeev

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

High-accuracy extrapolated ab initio thermochemistry of vinyl chloride

Michael E. Harding et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Article Chemistry, Physical

A simple and efficient CCSD(T)-F12 approximation

Thomas B. Adler et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Review Chemistry, Physical

Quantitative computational thermochemistry of transition metal species

Nathan J. DeYonker et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

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Basis set limit CCSD(T) harmonic vibrational frequencies

David P. Tew et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Article Chemistry, Physical

The weak orthogonality functional in explicitly correlated pair theories

David P. Tew et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Accurate extrapolation of electron correlation energies from small basis sets

Dirk Bakowies

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Computational s-block thermochemistry with the correlation consistent composite approach

Nathan J. DeYonker et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Article Chemistry, Physical

Performance of the correlation consistent composite approach for transition states: A comparison to G3B theory

Thomas V. Grimes et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

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A simple F12 geminal correction in multi-reference perturbation theory

Seiichiro Ten-no

CHEMICAL PHYSICS LETTERS (2007)

Article Chemistry, Physical

Extrapolation of electron correlation energies to finite and complete basis set targets

Dirk Bakowies

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Basis set convergence of post-CCSD contributions to molecular atomization energies

Amir Karton et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

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Accurate pair interaction energies for helium from supermolecular gaussian geminal Calculations

Konrad Patkowski et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Review Chemistry, Physical

Thermochemistry of key soot formation intermediates:: C3H3 isomers

Steven E. Wheeler et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Article Chemistry, Physical

General orbital invariant MP2-F12 theory

Hans-Joachim Werner et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Quasirelativistic theory. II. Theory at matrix level

Wenjian Liu et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Coupled-cluster and explicitly correlated perturbation-theory calculations of the uracil anion

Rafal A. Bachorz et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

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Gaussian-4 theory

Larry A. Curtiss et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Analytical nuclear gradients for the MP2-R12 method

E. Kordel et al.

MOLECULAR PHYSICS (2007)

Article Chemistry, Physical

Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets

David P. Tew et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)

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Combining explicitly correlated R12 and Gaussian geminal electronic structure theories

Edward F. Valeev

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

Electron affinity of 7Li

Krzysztof Pachucki et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions

Amir Karton et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Review Chemistry, Physical

The correlation-consistent composite approach: Application to the G3/99 test set

Nathan J. DeYonker et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

Inclusion of the (T) triples correction into the linear-r12 corrected coupled-cluster model CCSD(R12)

Heike Fliegl et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2006)

Article Chemistry, Physical

Extensions of r12 corrections to CC2-R12 for excited states

Christian Neiss et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

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Quasirelativistic theory I. Theory in terms of a quasi-relativistic operator

Werner Kutzelnigg et al.

MOLECULAR PHYSICS (2006)

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Application of Gaussian-type geminals in local second-order Moller-Plesset perturbation theory

Robert Polly et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

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Role of the one-body Jastrow factor in the transcorrelated self-consistent field equation

N Umezawa et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2006)

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Experiment and theory in computations of the he atom ground state

Charles Schwartz

INTERNATIONAL JOURNAL OF MODERN PHYSICS E (2006)

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The correlation consistent composite approach (ccCA):: An alternative to the Gaussian-n methods

NJ DeYonker et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

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Explicitly correlated second-order perturbation theory using density fitting and local approximations

HJ Werner et al.

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Active thermochemical tables: Accurate enthalpy of formation of hydroperoxyl radical, HO2

B Ruscic et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2006)

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Quasirelativistic theory equivalent to fully relativistic theory

W Kutzelnigg et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

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Alternative formulation of the matrix elements in MP2-R12 theory

S Kedzuch et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2005)

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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)

Article Chemistry, Physical

Assessment of various density functionals and basis sets for the calculation of molecular anharmonic force fields

AD Boese et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2005)

Article Chemistry, Physical

New correlation factors for explicitly correlated electronic wave functions

DP Tew et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Chemistry, Physical

Thermodynamic properties of the C5, C6, and C8 n-alkanes from ab initio electronic structure theory

L Pollack et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2005)

Article Chemistry, Multidisciplinary

The ab initio limit quartic force field of BH3

MS Schuurman et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)

Article Optics

Explicitly correlated calculation of the second-order Moller-Plesset correlation energies of Zn2+ and Zn

C Villani et al.

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS (2005)

Article Chemistry, Physical

Estimating the Hartree-Fock limit from finite basis set calculations

F Jensen

THEORETICAL CHEMISTRY ACCOUNTS (2005)

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Sharp regularity results for coulombic many-electron wave functions

S Fournais et al.

COMMUNICATIONS IN MATHEMATICAL PHYSICS (2005)

Article Chemistry, Physical

Anharmonic force fields and thermodynamic functions using density functional theory

AD Boese et al.

MOLECULAR PHYSICS (2005)

Article Chemistry, Physical

Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics

Y Zhao et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)

Article Chemistry, Physical

Analysis of the errors in explicitly correlated electronic structure theory

AJ May et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)

Article Chemistry, Physical

Helium dimer interaction energies from Gaussian geminal and orbital calculations

W Cencek et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2004)

Article Chemistry, Physical

W3 theory:: Robust computational thermochemistry in the kJ/mol accuracy range

AD Boese et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Optics

First-order relativistic corrections to response properties: the hyperpolarizability of the Ne atom

W Klopper et al.

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS (2004)

Article Chemistry, Physical

Improving on the resolution of the identity in linear R12 ab initio theories

EF Valeev

CHEMICAL PHYSICS LETTERS (2004)

Article Chemistry, Physical

HEAT:: High accuracy extrapolated ab initio thermochemistry

A Tajti et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Review Chemistry, Physical

Correlation energy extrapolation by intrinsic scaling. I. Method and application to the neon atom

L Bytautas et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Review Chemistry, Physical

Introduction to active thermochemical tables: Several key enthalpies of formation revisited

B Ruscic et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2004)

Article Chemistry, Physical

Initiation of explicitly correlated Slater-type geminal theory

S Ten-No

CHEMICAL PHYSICS LETTERS (2004)

Article Chemistry, Organic

A priori calculation of molecular properties to chemical accuracy

T Helgaker et al.

JOURNAL OF PHYSICAL ORGANIC CHEMISTRY (2004)

Review Chemistry, Physical

Coupled cluster theory and multireference configuration interaction study of FO, F2O, FO2, and FOOF

D Feller et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2003)

Article Chemistry, Physical

Density fitting in second-order linear-r12 Moller-Plesset perturbation theory

FR Manby

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Chemistry, Physical

Coupled-cluster connected-quadruples corrections to atomization energies

TA Ruden et al.

CHEMICAL PHYSICS LETTERS (2003)

Article Chemistry, Physical

The diagonal Born-Oppenheimer correction beyond the Hartree-Fock approximation

EF Valeev et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Chemistry, Physical

Performance of coupled cluster theory in thermochemical calculations of small halogenated compounds

D Feller et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Chemistry, Physical

A new correlation functional based on a transcorrelated Hamiltonian

Y Imamura et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Multidisciplinary Sciences

High-accuracy ab initio rotation-vibration transitions for water

OL Polyansky et al.

SCIENCE (2003)

Article Chemistry, Physical

Lower bounds to the dynamic dipole polarizability of beryllium

J Komasa

CHEMICAL PHYSICS LETTERS (2002)

Article Chemistry, Physical

Explicitly correlated second-order Moller-Plesset methods with auxiliary basis sets

W Klopper et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

Article Optics

Benchmark energy calculations on Be-like atoms

J Komasa et al.

PHYSICAL REVIEW A (2002)

Article Chemistry, Physical

Is the Lamb shift chemically significant?

KG Dyall et al.

CHEMICAL PHYSICS LETTERS (2001)

Review Chemistry, Physical

Anatomy of relativistic energy corrections in light molecular systems

G Tarczay et al.

MOLECULAR PHYSICS (2001)

Article Chemistry, Physical

Higher excitations in coupled-cluster theory

M Kállay et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

Article Chemistry, Physical

The accuracy of atomization energies from explicitly correlated coupled-cluster calculations

J Noga et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

Article Chemistry, Physical

21P state of Be from exponentially correlated Gaussian functions

J Komasa et al.

CHEMICAL PHYSICS LETTERS (2001)

Article Chemistry, Physical

An improved ab initio relativistic zeroth-order regular approximation correct to order 1/c2

W Klopper et al.

JOURNAL OF CHEMICAL PHYSICS (2000)

Article Chemistry, Physical

Explicitly correlated R12 coupled cluster calculations for open shell systems

J Noga et al.

CHEMICAL PHYSICS LETTERS (2000)

Article Chemistry, Physical

A complete basis set model chemistry. VII. Use of the minimum population localization method

JA Montgomery et al.

JOURNAL OF CHEMICAL PHYSICS (2000)

Review Chemistry, Physical

Anharmonic force field, vibrational energies, and barrier to inversion of SiH3-

K Aarset et al.

JOURNAL OF CHEMICAL PHYSICS (2000)

Article Chemistry, Physical

Multilevel geometry optimization

JM Rodgers et al.

JOURNAL OF CHEMICAL PHYSICS (2000)

Article Chemistry, Physical

CC-R12 calculations on the lowest stationary points of the H-5(+) energy surface

H Muller et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2000)

Article Chemistry, Physical

Computational determination of equilibrium geometry and dissociation energy of the water dimer

W Klopper et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2000)