软件包：ergo（3.8-1） [debports]
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)
其他与 ergo 有关的软件包
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- dep: ergo-data (>= 3.7)
- Quantum chemistry program for large-scale calculations - data package
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- dep: libatlas3-base
- Automatically Tuned Linear Algebra Software, generic shared
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- dep: libc6.1 (>= 2.28)
- GNU C 语言运行库：共享库
同时作为一个虚包由这些包填实： libc6.1-udeb
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- dep: libgcc1 (>= 1:4.2)
- 软件包暂时不可用
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- dep: libgomp1 (>= 4.9)
- GCC OpenMP（GOMP）支持库
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- dep: liblapack3
- Library of linear algebra routines 3 - shared version
- 或者 liblapack.so.3
- 本虚包由这些包填实： libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libstdc 6 (>= 5.2)
- GNU 标准 C 库，第3版
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- dep: libunwind8
- library to determine the call-chain of a program - runtime