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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 methods
Basis set (chemistry)
CP2K
Computational chemistry
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Papers overview
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2017
2017
Preliminary offline trace analysis: project deliverable D4.2
Zafeirios C. Papazachos
,
Sakil Bharbuiya
,
Christopher B. Hauser
,
Craig Sheridan
,
Christian Stier
,
Dimitrios S. Nikolopoulos
2017
Corpus ID: 67004907
2016
2016
Supramolecular coordination cages based on bispyridyl-ligands with redox properties
Marina Versäumer
2016
Corpus ID: 99665630
This thesis explores the self-assembly, the host-guest chemistry and the redox behavior of novel coordination double-cages based…
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2015
2015
Plutonium tricarbide isomers: A theoretical approach
G. Diego
2015
Corpus ID: 62884943
2012
2012
A DFT Approach to van der Waals Complexes via Interacting Monomer Densities
Łukasz Rajchel
2012
Corpus ID: 59489754
The density functional theory (DFT) interaction energy of a dimer is rigorously derived from the monomer densities. To this end…
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2011
2011
The APMO-MOLPRO interface: Highly correlated electronic structure calculations with the inclusion of quantum nuclear effects at Hartree Fock level
N. F. Aguirre
,
Edwin Posada
,
A. Reyes
,
G. Barrio
,
P. Villarreal
,
M. P. D. L. Castells
2011
Corpus ID: 108976818
Holistic Computational Spectroscopy meeting Pisa, Italy, 16-18 November 2011 http://codecs.sns.it/index.php…
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2009
2009
Applications de la Chimie Quantique à la Spectroscopie : Molécules, Complexes de Van der Waals, Molécules piégées
N. Zvereva-Loëte
2009
Corpus ID: 101836664
J'ai decrit dans ce memoire mes activites de chercheur aussi bien a Tomsk, avant 2003, successivement a l'Universite d'Etat de…
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2009
2009
Cross approximation in electron density computations∗
I. Oseledets
,
D. Savostyanov
,
E. Tyrtyshnikov
2009
Corpus ID: 55684394
We propose new tensor approximation algorithms for certain discrete functions related with the Hartree-Fock equation. Given a…
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2005
2005
Traitement de l'interaction spin-orbite en chimie quantique et application à la réactivité des complexes d'actinides
Emmanuel Fromager
2005
Corpus ID: 92653578
Improvements on current one-component extraction procedures of spin-orbit pseudopotentials are investigated for high accuracy…
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2003
2003
An environmental approach to molecular interactions : implementation within MOLPRO
E. Valderrama
,
R. Wheatley
2003
Corpus ID: 18571213
We present the implementation into the MOLPRO package of a model for the interaction of a central system with its surrounding…
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2000
2000
The reaction N 2 + + N 2 → N 3 + + N from thermal to 25 eV
P. Tosi
,
Wenyun Lu
2000
Corpus ID: 160003986
The endothermic reaction N2 + + N2 → N3 + N has been investigated both experimentally and by ab initio calculations. Integral…
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