Skip to content
Sections
>> Trisquel >> 套件 >> aramo >> science >> ergo-data
nabia  ] [  aramo  ]
[ 原始碼: ergo  ]

套件: ergo-data (3.8-1build1)

ergo-data 的相關超連結

ergo-data

Trisquel 的資源:

下載原始碼套件 ergo

維護者:

Original Maintainers:

外部的資源:

相似套件:

Quantum chemistry program for large-scale calculations - data package

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)

This package contains data for ergo.

下載 ergo-data

下載可用於所有硬體架構的
硬體架構 套件大小 安裝後大小 檔案
all 543.9 kB7210 kB [文件列表]