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57115 → 57124 of 76009 results First • • • Last
57115.
Quantum Chemical Program Suite
 
Summary
suite de programme de chimie quantique
Translated by Michael Vogt
Located in Package: psi4 Package: psi3
57116.
PSI3 is an ab-initio quantum chemistry program. It is especially designed to accurately compute properties of small to medium molecules using highly correlated techniques.
 
Summary
PSI3 est un programme de méthodes ab initio de chimie quantique. Il est spécialement conçu pour calculer avec précision les propriétés de molécules petites à moyennes en utilisant des techniques hautement corrélées.
Translated by Michael Vogt
Located in Package: psi3 Package: libpsi3-dev
57117.
It can compute energies and gradients for the following methods:
* Closed shell and general restricted open shell Hartree-Fock (RHF/ROHF)
(including analytical hessians for RHF)
* Closed shell Moeller-Plesset pertubation theory (MP2)
* Complete active space SCF (CASSCF)
* Coupled-cluster singles doubles (CCSD)
* Coupled-cluster singles doubles with pertubative triples (CCSD(T))
(only for unrestricted (UHF) reference wavefunctions)
 
Description
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Located in Package: psi3
57118.
Additionally, it can compute energies for the following methods:
* Unrestricted open shell Hartree-Fock (UHF)
* Closed/open shell Moeller-Plesset pertubation theory (MP2)
* Closed shell explicitly correlated MP2 theory (MP2-R12) and spin-component
scaled MP2 theory (SCS-MP2)
* Multireference configuration-interaction (MRCI)
* Coupled-cluster singles doubles with pertubative triples (CCSD(T))
* Second/third-order approximate coupled-cluster singles doubles (CC2/CC3)
* Multireference coupled-cluster singles doubles (MRCCSD)
* Closed shell and general restricted open shell equation-of-motion coupled-
cluster singles doubles (EOM-CCSD)
 
Description
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Located in Package: psi3
57119.
Further features include:
* Flexible, modular and customizable input format
* Excited state calculations with the CC2/CC3, EOM-CCSD, CASSCF, MRCI and
MRCCSD methods
* Internal coordinate geometry optimizer
* Harmonic frequencies calculations
* One-electron properties like dipole/quadrupole moments, natural orbitals,
electrostatic potential, hyperfine coupling constants or spin density
* Utilization of molecular point-group symmetry to increase efficiency
 
Description
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Located in Package: psi3
57120.
a library for handling Psion files (program)
 
Summary
Bibliothèque pour manipuler les fichiers Psion (programme)
Translated and reviewed by Pierre Slamich
Located in Package: psiconv
57121.
The psiconv library enables us to handle various file formats used by built-in applications of Psion 5(mx) PDAs.
 
Description
La bibliothèque psiconv nous permet de gérer différents formats de fichiers utilisés par les applications intégrées des PDA Psion 5(mx).
Translated by Anne017
Reviewed by Sylvie Gallet
Located in Package: psiconv Package: libpsiconv6 Package: libpsiconv-dev
57122.
This package contains a standalone program called psiconv.
 
Description
Ce paquet contient un programme autonome appelé psiconv.
Translated by Pierre Slamich
Reviewed by gisele perreault
Located in Package: psiconv
57123.
Fitting and testing hypotheses about psychometric functions
 
Summary
ajuster et essayer des hypothèses sur les fonctions psychométriques
Translated by Steve Langasek
Located in Package: psignifit
57124.
Psignifit allows fitting of psychometric functions to datasets while maintaining full control over a large number of parameters. Data can either be read from text files or passed through a pipe.
 
Description
Psignifit permet d'ajuster des fonctions psychométriques à des jeux de données tout en gardant le contrôle d'un grand nombre de paramètres. Les données peuvent être lues depuis des fichiers texte ou à l’aide de l'entrée standard.
Translated by Steve Langasek
Located in Package: psignifit
57115 → 57124 of 76009 results First • • • Last

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Contributors to this translation: 4E4F, AUGUSTIN BRONDINO, Abdoulaye, Alban CLERGEOT, Alban V, Alexandre, Alexandre Croteau, Alexandre Franke, Anne017, Anthony Noël, Apophis666, Aquilon, ArnaultVandeveld, Arnold Couchard, Arthur Sauvage, Arzach, Ash26, Aurélien RIVIERE, Aurélien Ribeiro, Babey, Baptiste, Baptiste Fontaine, Benitron, Berenger Okei, Bernos Guillaume, Bertrand Croq, Beuss, Bi30, Blackestmajor, Bonsoir, Borni DHIFI, Bristow, Bruno, Bruno, Bruno Avet, Cajuteq, Carcasse, CedS, Christophe Eschbach, Citron28, Clarence Snickers, ClemZ, CoudCoud, Damien H, DarkVodKa, David ., David Futcher, David Nottin, David Racine, Eglantine Schmitt, Emmanuel Gil Peyrot, Enrico Rosina, Ersplus, Flo Rahl, Florent (LSc), Florian-delaroche, FreddyONe73, GIRONE Remi, Geoffrey, Glyca, Goshu, GuiMol, Guillaume, Gwab, Havok Novak, Indhi Rousseau, Ir0nsh007er, J&V Georges, Jean-Christophe, Jean-Marc, Jerod212, Joachim R., Jonas Rockenbauer, Jonathan Pasquier, Julien, Julien Henry, Julien Humbert, Julien Rouvier, JurisZombie, Kafi, Kolibry, Ktux, Laurent N, Laurent Thibaud, Le Bourhis Mikaël, Lentdormi, Lola Farret, Louis Dubois, Louis Moureaux, Lucas Bayol, Maeda, Marot Célestin, Mathieu Disy, Max, Maxim Lopez, Michael Vogt, MilkaJinka, Moneron Xavier, NSV, NaSH, Nguyen Jérémy, Nicolas Delvaux, Nicolas Robin, Nissar Chababy, NoZ, OUBRAIM Rachid, Olivier, Olivier Copetto, Olivier FAYOLLE, Olivier Febwin, OlivierT, PEIGNOT Kévin, Paer, Paquelier Alain, Pascal Maugendre, Paul Forget, Paulvirtuel, Philip Millan, Philippe, Pier-Luc Ducharme, Pierre Scacchi, Pierre Slamich, Pierre-Alexandre Racine, Pierre-Alexis, Pierrick Vandenbroucke, Pique, Plank, Quentin Dorveaux, Quentin Santander, Ralphi2811, Remiweb, Removed by request, Robin Dumont-Chaponet, Romain, Romain DEJEAN, Roms, Rémi Berthoz, Rémi Larrouquis, Salvato-Vallverdu, SarahSlean, Seb24, Serge Pilon, Simon, Simon THOBY, St3ph, Stanislas Michalak, Steve Langasek, Stéphane Maniaci, Stéphane V, Sydney, Sylvhem, Sylvie Gallet, Tarek, Teo Tedoldi, Teromene, Thibault Févry, Thomas, Thomas Quaglio, Thomas.M, Titanet, Toxxic Zad, Tubuntu, Valentin Lorentz, William, Xavier, YannUbuntu, Yayel, Yohann, Youcef PhnixLord, Yvan Arnaud, Yvance77, _Syzygy_, antoine, arkan, axelle oxford, baj, bameylan, blackorpheus, bloch, bpascal123, clappier, clement62910, cocof35, constantin, didier Belot, dom, dpl29, electroluth, elyr, enebre, fabkzo, flobe, fredb59, fredurb1, gerard, gfds, gisele perreault, grosvalpin, hamelin, hucste, idon'thaveaname, jdt37b, jean-bernard marcon, jlla, jplemoine, judejude, kidpaddle, kleiber, kura, lann, ldmpub, le_youki, lebendre, ljere, londumas, louis1806, mart3300, michel_95, moberch, mothsArt, oswald_volant, parislanuit, pythaboc, royto, samuel poette, seb35690, shunesburg69, slurbe, stagelll, sylvain, thenasa, tiritchi, titouan le folgoc, vmerlet, yasmine, yeassay, ymadec, yohann, Łukasz Zemczak.