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MOLPRO

MOLPRO is a software package used for accurate ab initio quantum chemistry calculations. It is developed by Peter Knowles at Cardiff University and… 
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Ab initio quantum chemistry methodsBasis set (chemistry)CP2KComputational chemistry

Papers overview

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2017
2017
Preliminary offline trace analysis: project deliverable D4.2
2016
2016
Supramolecular coordination cages based on bispyridyl-ligands with redox properties
This thesis explores the self-assembly, the host-guest chemistry and the redox behavior of novel coordination double-cages based… 
2015
2015
Plutonium tricarbide isomers: A theoretical approach
2015
2015
Molécules polaires ultra-froides : structure électronique et contrôle optique
Ce memoire s’inscrit dans le cadre des recherches sur les molecules ultra-froides, en forte expansion depuis plusieurs annees… 
2015
2015
CUBES : a library and a program suite for manipulating orbitals and densities
CUBES is a toolkit for manipulating ‘cube’ files storing quantum-chemical volumetric data such as molecular orbitals or electron… 
2012
2012
A DFT Approach to van der Waals Complexes via Interacting Monomer Densities
The density functional theory (DFT) interaction energy of a dimer is rigorously derived from the monomer densities. To this end… 
2009
2009
Applications de la Chimie Quantique à la Spectroscopie : Molécules, Complexes de Van der Waals, Molécules piégées
J'ai decrit dans ce memoire mes activites de chercheur aussi bien a Tomsk, avant 2003, successivement a l'Universite d'Etat de… 
2005
2005
Traitement de l'interaction spin-orbite en chimie quantique et application à la réactivité des complexes d'actinides
Improvements on current one-component extraction procedures of spin-orbit pseudopotentials are investigated for high accuracy… 
2003
2003
An environmental approach to molecular interactions : implementation within MOLPRO
We present the implementation into the MOLPRO package of a model for the interaction of a central system with its surrounding… 
2000
2000
The reaction N 2 + + N 2 → N 3 + + N from thermal to 25 eV
The endothermic reaction N2 + + N2 → N3 + N has been investigated both experimentally and by ab initio calculations. Integral… 
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