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[ Source: psicode  ]

Package: psi3 (3.4.0-6 and others)

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Kvantum kemisk programpakke

PSI3 er et ab-initio quantum chemistry program. Det er specielt designet til præcist at beregne egenskaber for små til mellemstørrelse molekyler, med brug af højt korrelerede teknikker.

Programmet kan beregne energier og overgange for de følgende metoder:

 * Closed shell and general restricted open shell Hartree-Fock (RHF/ROHF)
   (inklusive analytiske hessianer 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))
   (kun for ubegrænsede (UHF) reference-wavefunktioner)

Derudover kan programmet beregne energier for de følgende metoder:

 * 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)

Yderligere funktioner inkluderer:

 * Fleksibelt, modulært og tilpasningsparat inddataformat
 * Spændte tilstandsberegninger med CC2/CC3-, EOM-CCSD-, CASSCF-, MRCI- og
   MRCCSD-metoderne
 * Internal coordinate geometry optimizer
 * Harmonic frequencies calculations
 * One-electron properties like dipole/quadrupole moments, natural
   orbitals, electrostatic potential, hyperfine coupling constants or spin
   density
 * Udnyttelse af molekylær point-group-symmetri for at øge effektivitet

Tags: Field: Chemistry, Physics, Implemented in: implemented-in::c++, interface::commandline, Role: Program, Science: science::calculation, scope::suite, Purpose: Calculating

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Download psi3

Download for all available architectures
Architecture Version Package Size Installed Size Files
amd64 3.4.0-6+b3 6,061.6 kB28,734.0 kB [list of files]
arm64 3.4.0-6+b3 5,045.1 kB21,803.0 kB [list of files]
armel 3.4.0-6+b3 6,822.6 kB28,653.0 kB [list of files]
armhf 3.4.0-6+b3 6,063.4 kB17,787.0 kB [list of files]
i386 3.4.0-6+b3 5,271.9 kB29,828.0 kB [list of files]
mips 3.4.0-6+b3 5,394.6 kB27,738.0 kB [list of files]
mips64el 3.4.0-6+b5 5,200.7 kB27,704.0 kB [list of files]
mipsel 3.4.0-6+b3 5,574.7 kB28,193.0 kB [list of files]
ppc64el 3.4.0-6+b3 5,660.7 kB28,184.0 kB [list of files]
s390x 3.4.0-6+b3 5,098.5 kB26,233.0 kB [list of files]