All Stories

  1. Thermochemical evaluation of adaptive and fixed density functional theory quadrature schemes
  2. Polaritonic effects in the vibronic spectrum of molecules in an optical cavity
  3. Perturbation-adapted perturbation theory
  4. Molecular second-quantized Hamiltonian: Electron correlation and non-adiabatic coupling treated on an equal footing
  5. The Molpro quantum chemistry package
  6. MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large molecules
  7. Second-order MCSCF optimization revisited. I. Improved algorithms for fast and robust second-order CASSCF convergence
  8. Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression
  9. Rigorously extensive orbital-invariant renormalized perturbative triples corrections from quasi-variational coupled cluster theory
  10. Application of the quasi-variational coupled cluster method to the nonlinear optical properties of model hydrogen systems
  11. Benchmark Quasi-Variational Coupled Cluster Calculations of Multiple Bond Breaking
  12. Quasi-variational coupled cluster theory
  13. Breaking multiple covalent bonds with Hartree–Fock-based quantum chemistry: Quasi-Variational Coupled Cluster theory with perturbative treatment of triple excitations
  14. Approximate variational coupled cluster theory
  15. Molpro: a general‐purpose quantum chemistry program package
  16. Improved version of parallel programming interface for distributed data with multiple helper servers
  17. Benchmark studies of variational, unitary and extended coupled cluster methods
  18. A linked electron pair functional
  19. Hans-Joachim Werner
  20. Parallel programming interface for distributed data
  21. High Accuracy ab Initio Calculations on Reactions of OH with 1-Alkenes. The Case of Propene
  22. Theoretical rovibrational line intensities in the electronic ground state of ozone
  23. Fast Hartree–Fock theory using local density fitting approximations
  24. The CIPT2 method: Coupling of multi-reference configuration interaction and multi-reference perturbation theory. Application to the chromium dimer
  25. Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations
  26. Ab initio global potential, dipole, adiabatic, and relativistic correction surfaces for the HCN–HNC system
  27. Theoretical determination of the vibrational levels of NH+3and its isotopomers
  28. Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions
  29. The ion-molecule reaction O+(4S) + N2(X1Σ+) → NO+(X1Σ+,v′) + N(4S) and the predissociation of the A2Σ+and B2Π sta...
  30. Theoretical photoabsorption spectra of Arn+ clusters
  31. Convergence of Breit–Pauli spin–orbit matrix elements with basis set size and configuration interaction space: The halogen atoms F, Cl, and Br
  32. Erratum: “Coupled cluster theory for high spin, open shell reference wave functions” [ J. Chem. Phys. 99, 5219 (1993)]
  33. Spectroscopic and theoretical characterization of linear centrosymmetric N≡N⋅⋅H+⋅⋅N≡N
  34. Induced dipole—induced dipole interactions in Ar+nclusters
  35. Theoretical photoabsorption spectrum of Ar3+
  36. Accurate Configuration Interaction Computations of Potential Energy Surfaces using Massively Parallel Computers
  37. Accurate diatomics-in-molecules calculations on Ar+n clusters
  38. A comparative study of methods for describing non-adiabatic coupling: diabatic representation of the 1Σ+/1Π HOH and HHO conical intersections
  39. A comparative study of methods for describing non-adiabatic coupling: diabatic representation of the 1Sigma +/1Pi HOH and HHO conical intersections
  40. Accurate numerical determination of Kohn-Sham potentials from electronic densities: I. Two-electron systems
  41. Erratum to “Generation of functional derivatives in Kohn-Sham density-functional theory” [Comput. Phys. Commun. 100 (1997) 93–98]
  42. Generation of functional derivatives in Kohn-Sham density-functional theory
  43. Theoretical determination of the heat of formation of methylene
  44. Potential energy surfaces from Kohn-Sham potentials
  45. Improved radial grids for quadrature in molecular density-functional calculations
  46. The structures and stabilities of helium cluster ions
  47. The metastable quartet state of He+4
  48. Ann-valued representation of He+npotentials
  49. Exchange energy in Kohn-Sham density-functional theory
  50. Microwave electronic spectrum of the He+2 ion
  51. Perturbative corrections to account for triple excitations in closed and open shell coupled cluster theories
  52. Coupled cluster theory for high spin, open shell reference wave functions
  53. Theoretical spin–rovibronic 2A1(Πu)–2B1 spectrum of the H2O+, HDO+, and D2O+ cations
  54. Internally contracted multiconfiguration-reference configuration interaction calculations for excited states
  55. Restricted Møller—Plesset theory for open-shell molecules
  56. A full-CI study of the energetics of the reaction F + H2 → HF+H
  57. Open-shell M∅ller—Plesset perturbation theory
  58. A b i n i t i o calculations on the four lowest electronic states of AlF+ and AlCl+
  59. ChemInform Abstract: Theoretical Assignment of the Visible Spectrum of Singlet Methylene
  60. Ab initio characterization of NF2+
  61. The 3.PI.8 .rarw. 3.SIGMA.u+ transition in nitrogen (N22+)
  62. Accurate multireference configuration interaction calculations of the potential energy function and the dissociation energy of N2
  63. A comparison of variational and non-variational internally contracted multiconfiguration-reference configuration interaction calculations
  64. Theoretical assignment of the visible spectrum of singlet methylene
  65. Low-lying electronic states of PH2+
  66. Theoretical radiative transition probabilities of the CS+ ion
  67. Multireference—configuration interaction (MRCI) calculations of HS2+ and experimental observation via electron impact ionization of H2S
  68. A b i n i t i o study of the energetics of the spin-allowed and spin-forbidden decomposi...
  69. A b i n i t i o calculation of the X 2Σ+ and A 2Π states of CF++
  70. A theoretical rotationally resolved infrared spectrum for H2O+ (X 2B1)
  71. Unlimited full configuration interaction calculations
  72. A determinant based full configuration interaction program
  73. Very large full configuration interaction calculations
  74. The A 2Π–X 2Σ+ red and B 2Σ+–X 2Σ+ violet systems of the CN radical: Accurate multireference configuration interaction calculations of the radiative transition probabilities
  75. An efficient internally contracted multiconfiguration–reference configuration interaction method
  76. Projected unrestricted Mo/ller–Plesset second-order energies
  77. Convergence of projected unrestricted Hartee-Fock Moeller-Plesset series.
  78. On the assignment of the electronically excited singlet states in linear CO2
  79. An efficient method for the evaluation of coupling coefficients in configuration interaction calculations
  80. Slow convergence of the møller-plesset perturbation series: the dissociation energy of hydrogen cyanide and the electron affinity of the cyano radical
  81. On the validity and applicability of the connected moments expansion
  82. An MCSCF study of the X 2 B 2, 2 A 2 and 2 2 B 2 states of benzyl
  83. Non-expanded dispersion and induction energies, and damping functions, for molecular interactions with application to HF-He
  84. Benchmark full configuration-interaction calculations on HF and NH2
  85. Non-expanded dispersion energies and damping functions for Ar2 and Li2
  86. On the convergence of the M�ller-Plesset perturbation series
  87. A second order multiconfiguration SCF procedure with optimum convergence
  88. AB-initio prediction of properties of carbon dioxide, ammonia, and carbon dioxide...ammonia
  89. An efficient second-order MC SCF method for long configuration expansions
  90. The calculation of higher-order energies in the many-body perturbation theory series
  91. A new determinant-based full configuration interaction method
  92. An accurate variational wave function for lithium hydride
  93. Analytic energy second derivatives for general MCSCF wave functions
  94. A potential energy surface for the ground state of CH2
  95. Studies using the CASSCF wavefunction
  96. Selective reduction of organic compounds with bis-(η-cyclopentadienyl)dihydridotungsten