# ergo 3.4.0-2 source package in Ubuntu

## Changelog

ergo (3.4.0-2) unstable; urgency=medium * debian/rules: Remove parallel flag. * debian/rules (override_dh_auto_clean): New rule, cleans up possibly leftover testsuite files. -- Michael Banck <email address hidden> Sat, 21 Nov 2015 19:26:23 +0100

## Upload details

- Uploaded by:
- Debichem Team

- Uploaded to:
- Sid

- Original maintainer:
- Debichem Team

- Architectures:
- any

- Section:
- misc

- Urgency:
- Medium Urgency

## See full publishing history Publishing

Series | Published | Component | Section | |
---|---|---|---|---|

Xenial | release | universe | misc |

## Downloads

File | Size | SHA-256 Checksum |
---|---|---|

ergo_3.4.0-2.dsc | 1.9 KiB | 5fbf454929efc6e537970f229c82748bf5d1da9d0443d68a757597b73d323906 |

ergo_3.4.0.orig.tar.gz | 3.0 MiB | 33c13710c8887ada066620142992a578cc07ecb771edf7ca46b8b072cd00dad3 |

ergo_3.4.0-2.debian.tar.xz | 3.1 KiB | e1c42ea45331403fa0fa6c0fae8814b32ab011166877480e7281e49b50373381 |

### Available diffs

- diff from 3.4.0-1build1 (in Ubuntu) to 3.4.0-2 (676 bytes)

No changes file available.

## Binary packages built by this source

- ergo: 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)

- ergo-dbgsym: debug symbols for package ergo
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)