相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Communication: Analytic gradients in the random-phase approximation
Johannes Rekkedal et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Insights into the dynamics of evaporation and proton migration in protonated water clusters from large-scale bornoppenheimer direct dynamics
Vladimir V. Rybkin et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)
Ab initio study of the circular intensity difference in electric-field-induced second harmonic generation of chiral natural amino acids
Antonio Rizzo et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations
Trygve Helgaker et al.
CHEMICAL REVIEWS (2012)
Molecular gradient for second-order Moller-Plesset perturbation theory using the divide-expand-consolidate (DEC) scheme
Kasper Kristensen et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Trust Region Minimization of Orbital Localization Functions
Ida-Marie Hoyvik et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory
Sonia Coriani et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
On the importance of excited state dynamic response electron correlation in polarizable embedding methods
Janus J. Eriksen et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)
A simple polyol-free synthesis route to Gd2O3 nanoparticles for MRI applications: an experimental and theoretical study
Maria Ahren et al.
JOURNAL OF NANOPARTICLE RESEARCH (2012)
Parallelization of the polarizable embedding scheme for higher-order response functions
Arnfinn Hykkerud Steindal et al.
MOLECULAR PHYSICS (2012)
MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme
Kasper Kristensen et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules
Sonia Coriani et al.
PHYSICAL REVIEW A (2012)
The CCSD(T) Model With Cholesky Decomposition of Orbital Energy Denominators
Javier Lopez Cacheiro et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2011)
Comparison of standard and damped response formulations of magnetic circular dichroism
Thomas Kjaergaard et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Local orbitals by minimizing powers of the orbital variance
Branislav Jansik et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
The polarizable embedding coupled cluster method
Kristian Sneskov et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
On the Efficiency of Algorithms for Solving Hartree-Fock and Kohn-Sham Response Equations
Joanna Kauczor et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Cholesky decomposition-based definition of atomic subsystems in electronic structure calculations
Alfredo M. J. Sanchez de Meras et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
An efficient density-functional-theory force evaluation for large molecular systems
Simen Reine et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Linear scaling coupled cluster method with correlation energy based error control
Marcin Ziolkowski et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Spin-flip time dependent density functional theory applied to excited states with single, double, or mixed electron excitation character
Zilvinas Rinkevicius et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
An Atomic-Orbital-Based Lagrangian Approach for Calculating Geometric Gradients of Linear Response Properties
Sonia Coriani et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Excited States in Solution through Polarizable Embedding
Jogvan Magnus Olsen et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Resonance enhanced Raman scattering from the complex electric-dipole polarizability: A theoretical study on N2
Abdelsalam Mohammed et al.
CHEMICAL PHYSICS LETTERS (2009)
Quasienergy formulation of damped response theory
Kasper Kristensen et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Making the random phase approximation to electronic correlation accurate
Andreas Grueneis et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Gauge-Origin Independent Formulation and Implementation of Magneto-Optical Activity within Atomic-Orbital-Density Based Hartree-Fock and Kohn-Sham Response Theories
Thomas Kjaergaard et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
A stepwise atomic, valence-molecular, and full-molecular optimisation of the Hartree-Fock/Kohn-Sham energy
Branislav Jansik et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
Complex polarization propagator calculations of magnetic circular dichroism spectra
Harald Solheim et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Large-scale parallel configuration interaction.: I.: Nonrelativistic and scalar-relativistic general active space implementation with application to (Rb-Ba)+
Stefan Knecht et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity
Andrew M. Teale et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
A density matrix-based quasienergy formulation of the Kohn-Sham density functional response theory using perturbation- and time-dependent basis sets
Andreas J. Thorvaldsen et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Excitation energies in density functional theory: An evaluation and a diagnostic test
Michael J. G. Peach et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
The augmented Roothaan-Hall method for optimizing Hartree-Fock and Kohn-Sham density matrices
Stinne Host et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Variational and robust density fitting of four-center two-electron integrals in local metrics
Simen Reine et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Degenerate four-wave mixing in solution by cubic response theory and the polarizable continuum model
Lara Ferrighi et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2007)
Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory
Sonia Coriani et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Electronic circular dichroism spectra from the complex polarization propagator
Auayporn Jiemchooroj et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Linear-scaling implementation of molecular electronic self-consistent field theory
Pawel Salek et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
General excitations in time-dependent density functional theory
Olav Vahtras et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets
David P. Tew et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
Polarization propagator for X-ray spectra
Ulf Ekstrom et al.
PHYSICAL REVIEW LETTERS (2006)
Time-dependent density functional theory with the generalized restricted-unrestricted approach
CI Oprea et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Assessment of a Coulomb-attenuated exchange-correlation energy functional
MJG Peach et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Superlinear scaling in master-slave quantum chemical calculations using in-core storage of two-electron integrals
E Fossgård et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
Nonlinear response theory with relaxation: The first-order hyperpolarizability
P Norman et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Response theory calculations of two-photon circular dichroism
B Jansík et al.
CHEMICAL PHYSICS LETTERS (2005)
Second-harmonic generation of solvated molecules using multiconfigurational self-consistent-field quadratic response theory and the polarizable continuum model -: art. no. 144117
L Frediani et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Cubic response functions in time-dependent density functional theory -: art. no. 054107
B Jansik et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
The vibrational g-factor of dihydrogen from theoretical calculation and analysis of vibration-rotational spectra
KL Bak et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Calibration of the n-electron valence state perturbation theory approach
RWA Havenith et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
The calculation of indirect nuclear spin-spin coupling constants in large molecules
MA Watson et al.
CHEMISTRY-A EUROPEAN JOURNAL (2004)
Linear-scaling formation of Kohn-Sham Hamiltonian: Application to the calculation of excitation energies and polarizabilities of large molecular systems
MA Watson et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Density functional response theory calculations of three-photon absorption
P Cronstrand et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Density functional theory for hyperfine coupling constants with the restricted-unrestricted approach
Z Rinkevicius et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
A closed-shell coupled-cluster treatment of the Breit-Pauli first-order relativistic energy correction
S Coriani et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using Cholesky decompositions
TB Pedersen et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Multiconfigurational self-consistent field linear response for the polarizable continuum model: Theory and application to ground and excited-state polarizabilities of para-nitroaniline in solution
R Cammi et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Automated calculation of fundamental frequencies:: Application to AlH3 using the coupled-cluster singles-and-doubles with perturbative triples method
TA Ruden et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
A CC2 dielectric continuum model and a CC2 molecular mechanics model
A Osted et al.
MOLECULAR PHYSICS (2003)
Restricted density functional theory of linear time-dependent properties in open-shell molecules
Z Rinkevicius et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Calculations of two-photon absorption cross sections by means of density-functional theory
P Salek et al.
CHEMICAL PHYSICS LETTERS (2003)
Reduced scaling in electronic structure calculations using Cholesky decompositions
H Koch et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Correlated and gauge invariant calculations of nuclear magnetic shielding constants using the continuous transformation of the origin of the current density approach
A Ligabue et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
A Lagrangian, integral-density direct formulation and implementation of the analytic CCSD and CCSD(T) gradients
K Hald et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Linear response functions for coupled cluster/molecular mechanics including polarization interactions
J Kongsted et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Density functional theory of nonlinear triplet response properties with applications to phosphorescence
I Tunell et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Density-functional theory of linear and nonlinear time-dependent molecular properties
P Salek et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
The efficient optimization of molecular geometries using redundant internal coordinates
V Bakken et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Computation of two-electron Gaussian integrals for wave functions including the correlation factor r12 exp(-γr122)
CCM Samson et al.
COMPUTER PHYSICS COMMUNICATIONS (2002)
A second-order, quadratically convergent multiconfigurational self-consistent field polarizable continuum model for equilibrium and nonequilibrium solvation
R Cammi et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Ab initio calculations of zero-field splitting parameters
O Vahtras et al.
CHEMICAL PHYSICS (2002)
The QM/MM approach for wavefunctions, energies and response functions within self-consistent field and coupled cluster theories
J Kongsted et al.
MOLECULAR PHYSICS (2002)
Relativistic effects on linear and nonlinear polarizabilities studied by effective-core potential, Douglas-Kroll, and Dirac-Hartree-Fock response theory
P Norman et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Explicitly correlated second-order Moller-Plesset methods with auxiliary basis sets
W Klopper et al.
JOURNAL OF CHEMICAL PHYSICS (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)
Parity-violating interaction in H2O2 calculated from density-functional theory
AC Hennum et al.
CHEMICAL PHYSICS LETTERS (2002)
Optical rotation studied by density-functional and coupled-cluster methods
K Ruud et al.
CHEMICAL PHYSICS LETTERS (2002)
Near-resonant absorption in the time-dependent self-consistent field and multiconfigurational self-consistent field approximations
P Norman et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Introduction of n-electron valence states for multireference perturbation theory
C Angeli et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Analytical calculation of nuclear magnetic resonance indirect spin-spin coupling constants at the generalized gradient approximation and hybrid levels of density-functional theory
T Helgaker et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
The initial implementation and applications of a general active space coupled cluster method
J Olsen
JOURNAL OF CHEMICAL PHYSICS (2000)
Nuclear shielding constants by density functional theory with gauge including atomic orbitals
T Helgaker et al.
JOURNAL OF CHEMICAL PHYSICS (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)
Calculation of the vibrational wave function of polyatomic molecules
PO Åstrand et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
An efficient approach for calculating vibrational wave functions and zero-point vibrational corrections to molecular properties of polyatomic molecules
K Ruud et al.
JOURNAL OF CHEMICAL PHYSICS (2000)