[ nabia ]
[ aramo ]
[ 原始碼： ergo ]
套件： ergo-data (3.8-1build1)
ergo-data 的相關超連結
Trisquel 的資源：
下載原始碼套件 ergo：
維護者：
Original Maintainers:
- Debichem Team (郵件存檔)
- Michael Banck
外部的資源：
- 主頁 [ergoscf.org]
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.