všetky možnosti
buster  ] [  bullseye  ] [  bookworm  ] [  trixie  ] [  sid  ]
[ Zdroj: bagel  ]

Balík: bagel (1.2.2-6)

Odkazy pre bagel

Screenshot

Zdroje Debian:

Stiahnuť zdrojový balík bagel:

Správcovia:

Externé zdroje:

Podobné balíky:

Computational Chemistry Package

BAGEL (Brilliantly Advanced General Electronic-structure Library) is a computational chemistry package aimed at large-scale parallel computations. It specializes on highgly accurate methods and includes density-fitting and relativistic effects for most of the methods it implements.

It can compute energies and gradients for the following methods:

 * Hartree-Fock (HF)
 * Density-Functional Theory (DFT)
 * Second-order Moeller-Plesset perturbation theory (MP2)
 * Complete active space SCF (CASSCF)
 * Complete active space second order perturbation theory (CASPT2)
 * Extended multistate CASPT2 (XMS-CASPT2)

Additionally, it can compute energies for the following methods:

 * Configuration-interaction singles (CIS)
 * Full configuration-interaction (FCI)
 * Multi-state internally contracted multireference configuration-interaction
   (ic-MRCI)
 * N-electron valence-state second order perturbation theory (NEVPT2)
 * Active-space decomposition (ASD) for dimers and for multiple sites via
   density matrix renormalization group (ASD-DMRG)

BAGEL is able to optimize stationary geometries and conical intersections and to compute vibrational frequencies.

BAGEL does not include a disk interface, so computations need to fit in memory.

Ostatné balíky súvisiace s balíkom bagel

  • závisí
  • odporúča
  • navrhuje
  • vylepšuje

Stiahnuť bagel

Stiahnuť pre všetky dostupné architektúry
Architektúra Veľkosť balíka Nainštalovaná veľkosť Súbory
arm64 34,016.2 kB98,538.0 kB [zoznam súborov]