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2670126710 of 34918 results
61178.
sound files for Psi+
Summary
(no translation yet)
Located in Package: psi-plus-sounds
61179.
This package contains sound files for Psi+.
Description
(no translation yet)
Located in Package: psi-plus-sounds
61188.
This package contains translations for the jabber client 'psi'
Description
(no translation yet)
Located in Package: psi-translations
61190.
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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There are leading/trailing spaces here. Each one represents a space character. Enter a space in the equivalent position in the translation.
(no translation yet)
Located in Package: psi3
61191.
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
There are line breaks here. Each one represents a line break. Start a new line in the equivalent position in the translation.
There are leading/trailing spaces here. Each one represents a space character. Enter a space in the equivalent position in the translation.
(no translation yet)
Located in Package: psi3
61192.
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
There are line breaks here. Each one represents a line break. Start a new line in the equivalent position in the translation.
There are leading/trailing spaces here. Each one represents a space character. Enter a space in the equivalent position in the translation.
(no translation yet)
Located in Package: psi3
61194.
It can compute energies and gradients for the following methods:
* Restricted, unrestricted and general restricted open shell Hartree-Fock
(RHF/ROHF)
* Restricted, unrestricted and general restricted open shell
Densitry-Functional Theory, including density-fitting (DF-DFT)
* Density Cumulant Functional Theory (DCFT)
* Closed-shell Density-fitted Moeller-Plesset perturbation theory (DF-MP2)
* Unrestricted Moeller-Plesset perturbation theory (MP2)
* Orbital-Optimized MP2 theory (OMP2)
* Third order Moeller-Plesset perturbation theory (MP3)
* Orbital-Optimized MP3 theory (OMP3)
* Coupled-cluster singles doubles (CCSD)
* Coupled-cluster singles doubles with perturbative triples (CCSD(T))
(only for unrestricted (UHF) reference wavefunctions)
* Equation-of-motion coupled-cluster singles doubles (EOM-CCSD)
Description
There are line breaks here. Each one represents a line break. Start a new line in the equivalent position in the translation.
There are leading/trailing spaces here. Each one represents a space character. Enter a space in the equivalent position in the translation.
(no translation yet)
Located in Package: psi4
61195.
Additionally, it can compute energies for the following methods:
* Closed/open shell Moeller-Plesset perturbation theory (MP2)
* Spin-component scaled MP2 theory (SCS-MP2)
* Fourth order Moeller-Plesset perturbation theory (MP4)
* Density-fitted symmetry-adapted perturbation theory (DF-SAPT)
* Multireference configuration-interaction (MRCI)
* Closed-shell Density-fitted coupled-cluster singles doubles (DF-CCSD)
* Closed-shell Density-fitted Coupled-cluster singles doubles with
perturbative triples (DF-CCSD(T))
* Second/third-order approximate coupled-cluster singles doubles (CC2/CC3)
* Mukherjee Multireference coupled-cluster singles doubles theory (mk-MRCCSD)
* Mukherjee Multireference coupled-cluster singles doubles with perturbative
triples theory (mk-MRCCSD(T))
* Second order algebraic-diagrammatic construction theory (ADC(2))
* Quadratic configuration interaction singles doubles (QCISD)
* Quadratic configuration interaction singles doubles with perturbative
triples (QCISD(T))
Description
There are line breaks here. Each one represents a line break. Start a new line in the equivalent position in the translation.
There are leading/trailing spaces here. Each one represents a space character. Enter a space in the equivalent position in the translation.
(no translation yet)
Located in Package: psi4
61196.
Further features include:
* Flexible, modular and customizable input format via python
* Excited state calculations with the EOM-CC2/CC3, EOM-CCSD, ADC(2), MRCI and
mk-MRCC methods
* Utilization of molecular point-group symmetry to increase efficiency
* Internal coordinate geometry optimizer
* Harmonic frequencies calculations (via finite differences)
* Potential surface scans
* Counterpoise correction
* One-electron properties like dipole/quadrupole moments, transition dipole
moments, natural orbitals occupations or electrostatic potential
* Composite methods like complete basis set extrapolation or G2/G3
Description
There are line breaks here. Each one represents a line break. Start a new line in the equivalent position in the translation.
There are leading/trailing spaces here. Each one represents a space character. Enter a space in the equivalent position in the translation.
(no translation yet)
Located in Package: psi4
61197.
Quantum Chemical Program Suite (data files)
Summary
(no translation yet)
Located in Package: psi4-data
2670126710 of 34918 results

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Contributors to this translation: 4E4F, AUGUSTIN BRONDINO, Abdoulaye, Alban CLERGEOT, Alban V, Alexandre, Alexandre Croteau, Alexandre Franke, Anne017, Anthony Diep, 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, Darry, 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, Jenny B, Jerod212, Joachim R., Joel Chav, 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, Maxence BOTHOREL, Maxim Lopez, Mehdi Benadel, Michael Vogt, MilkaJinka, Moneron Xavier, Morgan, NSV, NaSH, Nguyen Jérémy, Nicolas Delvaux, Nicolas Maître, Nicolas Robin, Nissar Chababy, OUBRAIM Rachid, Olivier, Olivier Copetto, Olivier FAYOLLE, Olivier Febwin, Olivier Vopat, 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, 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_, afro luffy, antoine, arkan, axelle oxford, baj, bameylan, blackorpheus, bloch, bpascal123, clappier, clement62910, cocof35, constantin, dhorne, 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, shunesburg69, slurbe, stagelll, sylvain, thenasa, tiritchi, titouan le folgoc, vmerlet, vovd, yasmine, yeassay, ymadec, yohann.