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Pople diagram

Known as: Pople, Pople's diagram 
A Pople diagram or Pople's Diagram is a diagram which describes the relationship between various calculation methods. It was initially introduced in… 
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Related topics

Related topics

9 relations
Ab initio quantum chemistry methodsBasis set (chemistry)Configuration interactionCoupled cluster

Broader (2)

Computational chemistryMolecular modelling

Papers overview

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Highly Cited
2012
Highly Cited
2012
Synthesis, Air Stability, Photobleaching, and DFT Modeling of Blue Light Emitting Platinum CCC-N-Heterocyclic Carbene Pincer Complexes
The recently reported metalation/transmetalation route for the synthesis of CCC-bis(NHC) pincer ligand supported transition-metal… 
Highly Cited
2007
Highly Cited
2007
Large-scale correlated calculations of linear optical absorption and low-lying excited states of polyacenes: Pariser-Parr-Pople Hamiltonian
We present large-scale correlated calculations of the linear optical absorption spectrum of oligo-acenes containing up to seven… 
Highly Cited
1994
Highly Cited
1994
Explaining Emotions
Emotions and cognition are inextricably intertwined. Feelings influence thoughts and ac tions, which in turn give rise to new… 
Highly Cited
1994
Highly Cited
1994
Dynamics of Structural Rearrangements in the Water Trimer
The internal dynamics of the hydrogen bonding network of the water trimer are investigated by tunable far-infrared laser… 
1992
1992
Optical response of conjugated polyenes. Electrons, holes and intermediate excitons
Highly Cited
1991
Highly Cited
1991
The prism algorithm for two-electron integrals
A new approach to the evaluation of two-electron repulsion integrals over contracted Gaussian basis functions is developed. The… 
Highly Cited
1988
Highly Cited
1988
Analytical evaluation of energy gradients in quadratic configuration interaction theory
1988
1988
The ACDCP model for estimating the kinetic energy release and transition structure bond length in the fragmentation of a diatomic dication
Highly Cited
1986
Highly Cited
1986
Basis Set Selection for Molecular Calculations
The quantum chemistry literature containa references to a plethora of basis seta, currently numbering almost 100. While… 
Highly Cited
1982
Highly Cited
1982
Analytic second derivatives in restricted Hartree–Fock theory. A method for high‐spin open‐shell molecular wave functions
Theoretical methods have been developed for the analytic determination of second energy derivatives (i.e., force constants) from… 
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