Пакунок: ergo (3.8-1)

Links for ergo

Debian Resources:

Download Source Package ergo:

Maintainers:

Debichem Team (QA Page, Mail Archive)
Michael Banck (QA Page)

External Resources:

Homepage [ergoscf.org]

Similar packages:

Quantum chemistry program for large-scale calculations

ErgoSCF is a quantum chemistry program for large-scale self-consistent field calculations. It employs modern linear scaling techniques like fast multipole methods, hierarchic sparse matrix algebra, density matrix purification, and efficient integral screening. Linear scaling is achieved not only in terms of CPU usage but also memory utilization. It uses Gaussian basis sets.

It can compute single-point energies for the following methods:

 * Restricted and unrestricted Hartree-Fock (HF) theory
 * Restricted and unrestricted Kohn-Sham density functional theory (DFT)
 * Full Configuration-Interaction (FCI)

The following Exchange-Correlational (XC) density functionals are included:

 * Local Density Approximation (LDA)
 * Gradient-corrected (GGA) XC functionals BLYP, BP86, PW91 and PBE
 * Hybrid XC functionals B3LYP, BHandHLYP, PBE0 and CAMB3LYP

Further features include:

 * Linear response calculations (polarizabilities and excitation energies) for
   restricted reference densities
 * External electric fields
 * Electron dynamics via Time-Dependent Hartree-Fock (TDHF)

Інші пакунки пов'язані з ergo

depends

recommends

suggests

enhances

dep: ergo-data (>= 3.7)

Quantum chemistry program for large-scale calculations - data package
dep: libatlas3-base

Automatically Tuned Linear Algebra Software, generic shared
dep: libc6 (>= 2.27)

Бібліотека GNU C: спільні бібліотеки
also a virtual package provided by libc6-udeb
dep: libgcc1 (>= 1:3.0)

Пакунок недоступний
dep: libgomp1 (>= 4.9)

Підтримувальна бібліотека GCC OpenMP (GOMP)
dep: liblapack3

Бібліотека підпрограм лінійної алгебри вер. 3 — колективна версія

or liblapack.so.3

virtual package provided by libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libstdc 6 (>= 5.2)

Стандартна бібліотека C GNU, версії 3

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