ergo_3.5-1_amd64.deb


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Description

ergo - Quantum chemistry program for large-scale calculations

Property Value
Distribution Ubuntu 18.04 LTS (Bionic Beaver)
Repository Ubuntu Universe amd64
Package name ergo
Package version 3.5
Package release 1
Package architecture amd64
Package type deb
Installed size 9.58 KB
Download size 1.30 MB
Official Mirror archive.ubuntu.com
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)

Alternatives

Package Version Architecture Repository
ergo_3.5-1_i386.deb 3.5 i386 Ubuntu Universe
ergo - - -

Requires

Name Value
libatlas3-base -
libc6 >= 2.14
libgcc1 >= 1:3.0
libgomp1 >= 4.9
liblapack.so.3 -
liblapack3 -
libstdc++6 >= 5.2

Download

Type URL
Binary Package ergo_3.5-1_amd64.deb
Source Package ergo

Install Howto

  1. Update the package index:
    # sudo apt-get update
  2. Install ergo deb package:
    # sudo apt-get install ergo

Files

Path
/usr/bin/ergo
/usr/share/doc/ergo/changelog.Debian.gz
/usr/share/doc/ergo/copyright
/usr/share/ergo/basis/3-21++G
/usr/share/ergo/basis/3-21++Gs
/usr/share/ergo/basis/3-21G
/usr/share/ergo/basis/3-21Gs
/usr/share/ergo/basis/4-31G
/usr/share/ergo/basis/6-31++G
/usr/share/ergo/basis/6-31++Gs
/usr/share/ergo/basis/6-31++Gss
/usr/share/ergo/basis/6-31+G
/usr/share/ergo/basis/6-311++Gss
/usr/share/ergo/basis/6-311+Gs
/usr/share/ergo/basis/6-311G
/usr/share/ergo/basis/6-311Gs
/usr/share/ergo/basis/6-311Gss
/usr/share/ergo/basis/6-31G
/usr/share/ergo/basis/6-31Gfixed
/usr/share/ergo/basis/6-31Gs
/usr/share/ergo/basis/6-31Gss
/usr/share/ergo/basis/Ahlrichs-Coulomb-Fit
/usr/share/ergo/basis/Ahlrichs-TZV
/usr/share/ergo/basis/Ahlrichs-VDZ
/usr/share/ergo/basis/Ahlrichs-VTZ
/usr/share/ergo/basis/Ahlrichs-pVDZ
/usr/share/ergo/basis/AhlrichsDenFit
/usr/share/ergo/basis/AhlrichsVDZ
/usr/share/ergo/basis/AhlrichsVTZ
/usr/share/ergo/basis/Almlof-Taylor-ANO
/usr/share/ergo/basis/DunningDZ
/usr/share/ergo/basis/DunningTZ
/usr/share/ergo/basis/ECP
/usr/share/ergo/basis/ECP_pseudo
/usr/share/ergo/basis/GAMESS-PVTZ
/usr/share/ergo/basis/GAMESS-VTZ
/usr/share/ergo/basis/Huckel
/usr/share/ergo/basis/Huz-II
/usr/share/ergo/basis/Huz-III
/usr/share/ergo/basis/Huz-IIIsu3
/usr/share/ergo/basis/Huz-IIsu2
/usr/share/ergo/basis/Huz-IV
/usr/share/ergo/basis/Huz-IVsu4
/usr/share/ergo/basis/MIDI
/usr/share/ergo/basis/McLean-Chandler-VTZ
/usr/share/ergo/basis/NASA-Ames-ANO
/usr/share/ergo/basis/NQvD
/usr/share/ergo/basis/RoosAugDZANO
/usr/share/ergo/basis/STO-1G
/usr/share/ergo/basis/STO-2G
/usr/share/ergo/basis/STO-3G
/usr/share/ergo/basis/STO-6G
/usr/share/ergo/basis/Sadlej-pVTZ
/usr/share/ergo/basis/Sadlej-pVTZ-J
/usr/share/ergo/basis/Turbomole-DZ
/usr/share/ergo/basis/Turbomole-DZP
/usr/share/ergo/basis/Turbomole-QZV
/usr/share/ergo/basis/Turbomole-QZVP
/usr/share/ergo/basis/Turbomole-QZVPP
/usr/share/ergo/basis/Turbomole-SV
/usr/share/ergo/basis/Turbomole-SVP
/usr/share/ergo/basis/Turbomole-TZ
/usr/share/ergo/basis/Turbomole-TZP
/usr/share/ergo/basis/Turbomole-TZV
/usr/share/ergo/basis/Turbomole-TZVP
/usr/share/ergo/basis/Turbomole-TZVPP
/usr/share/ergo/basis/Turbomole-TZVPPP
/usr/share/ergo/basis/Wachtersa+f
/usr/share/ergo/basis/ano-1
/usr/share/ergo/basis/ano-2
/usr/share/ergo/basis/ano-3
/usr/share/ergo/basis/ano-4
/usr/share/ergo/basis/ano-5
/usr/share/ergo/basis/aug-cc-pCV5Z
/usr/share/ergo/basis/aug-cc-pCVDZ
/usr/share/ergo/basis/aug-cc-pCVQZ
/usr/share/ergo/basis/aug-cc-pCVTZ
/usr/share/ergo/basis/aug-cc-pCVTZ-CTOCD-uc
/usr/share/ergo/basis/aug-cc-pV(5+d)Z
/usr/share/ergo/basis/aug-cc-pV(6+d)Z
/usr/share/ergo/basis/aug-cc-pV(D+d)Z
/usr/share/ergo/basis/aug-cc-pV(Q+d)Z
/usr/share/ergo/basis/aug-cc-pV(T+d)Z
/usr/share/ergo/basis/aug-cc-pV5Z
/usr/share/ergo/basis/aug-cc-pV6Z
/usr/share/ergo/basis/aug-cc-pVDZ
/usr/share/ergo/basis/aug-cc-pVQZ
/usr/share/ergo/basis/aug-cc-pVTZ
/usr/share/ergo/basis/aug-cc-pVTZ-J
/usr/share/ergo/basis/aug-pV7Z
/usr/share/ergo/basis/cc-pCV5Z
/usr/share/ergo/basis/cc-pCVDZ
/usr/share/ergo/basis/cc-pCVQZ
/usr/share/ergo/basis/cc-pCVTZ
/usr/share/ergo/basis/cc-pV(5+d)Z
/usr/share/ergo/basis/cc-pV(6+d)Z
/usr/share/ergo/basis/cc-pV(D+d)Z
/usr/share/ergo/basis/cc-pV(Q+d)Z
/usr/share/ergo/basis/cc-pV(T+d)Z
/usr/share/ergo/basis/cc-pV5Z
/usr/share/ergo/basis/cc-pV5Z-DK
/usr/share/ergo/basis/cc-pV5Zdenfit
/usr/share/ergo/basis/cc-pV6Z
/usr/share/ergo/basis/cc-pVDZ
/usr/share/ergo/basis/cc-pVDZ-DK
/usr/share/ergo/basis/cc-pVQZ
/usr/share/ergo/basis/cc-pVQZ-DK
/usr/share/ergo/basis/cc-pVQZdenfit
/usr/share/ergo/basis/cc-pVTZ
/usr/share/ergo/basis/cc-pVTZ-DK
/usr/share/ergo/basis/cc-pVTZdenfit
/usr/share/ergo/basis/cc-pwCV5Z
/usr/share/ergo/basis/cc-pwCVDZ
/usr/share/ergo/basis/cc-pwCVQZ
/usr/share/ergo/basis/cc-pwCVTZ
/usr/share/ergo/basis/ecp-sdd-DZ
/usr/share/ergo/basis/ecp-sdd-pseudo
/usr/share/ergo/basis/hybrid-guess-basis
/usr/share/ergo/basis/japrtano
/usr/share/ergo/basis/pV6Z
/usr/share/ergo/basis/pV7Z
/usr/share/ergo/basis/raf-r
/usr/share/ergo/basis/sad-J
/usr/share/ergo/basis/sadlej

Changelog

2016-09-23 - Michael Banck <mbanck@debian.org>
ergo (3.5-1) unstable; urgency=medium
* New upstream release.
2015-11-21 - Michael Banck <mbanck@debian.org>
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.
2014-07-26 - Michael Banck <mbanck@debian.org>
ergo (3.4.0-1) unstable; urgency=low
* New upstream release.
* debian/copyright: Change to machine-readable format.
* debian/patches/basis_skip_makefiles.patch: Removed, no longer needed.
* debian/patches/integrals_hermite_mips.patch: Likewise.
2014-07-06 - Michael Banck <mbanck@debian.org>
ergo (3.3.1-3) unstable; urgency=low
* debian/patches/integrals_hermite_mips.patch: Update patch to also undefine
R4000 identifier, thanks to Sphinx Jiang (Closes: #753983).
2013-10-26 - Michael Banck <mbanck@debian.org>
ergo (3.3.1-2) unstable; urgency=low
* debian/patches/integrals_hermite_mips.patch: New patch, fixes a FTBFS error
on mips/mipsel by undefining the R3000 identifier which is already defined
on those architectures, by Jurica Stanojkovic (Closes: #727719).
2013-09-29 - Michael Banck <mbanck@debian.org>
ergo (3.3.1-1) unstable; urgency=low
* New upstream release.
[ Daniel Leidert ]
* debian/control (Standards-Version): Bumped to 3.9.4.
(Build-Depends): Added version for autotools-dev addon.
(Vcs-Browser, Vcs-Svn): Fixed vcs-field-not-canonical.
* debian/docs: Dropped.
* debian/rules: Call autotools_dev addon and enable parallel building.
Enable hardening and install release notes as upstream changelog. Enable
-fopenmp. Drop the test utility.
2013-04-28 - Michael Banck <mbanck@debian.org>
ergo (3.2.1-1) unstable; urgency=low
* Initial release (Closes: #701932).

See Also

Package Description
eric-api-files_17.11.1-1_all.deb API description files for use with eric
eric_17.11.1-1_all.deb full featured Python IDE
erlang-asciideck_0.0+git20170714.48cbfe8b-2_amd64.deb Erlang library for asciidoc
erlang-base-hipe_20.2.2+dfsg-1ubuntu2_amd64.deb Erlang/OTP HiPE enabled virtual machine and base applications
erlang-base64url_1.0-2_amd64.deb standalone URL-safe base64-compatible codec for Erlang
erlang-bear_0.8.2+dfsg-1_amd64.deb Set of statistics functions for erlang
erlang-bitcask-dev_2.0.8+dfsg-1_all.deb Log-Structured Hash Table for Fast Key/Value Data (development files)
erlang-bitcask_2.0.8+dfsg-1_amd64.deb Log-Structured Hash Table for Fast Key/Value Data
erlang-cherly_0.12.8+dfsg-8_amd64.deb Cherly (sher-lee) is an in-VM caching library for Erlang
erlang-cl_1.2.3-3_amd64.deb Erlang OpenCL bindings
erlang-common-test_20.2.2+dfsg-1ubuntu2_amd64.deb Erlang/OTP application for automated testing
erlang-cowboy-doc_2.0.0~pre.1+dfsg1-2_all.deb Documentation files for erlang-cowboy
erlang-cowboy-examples_2.0.0~pre.1+dfsg1-2_all.deb Examples for erlang-cowboy
erlang-cowboy_2.0.0~pre.1+dfsg1-2_amd64.deb Cowboy is a small, fast and modular HTTP server written in Erlang
erlang-cowlib_1.3.0-2_amd64.deb Erlang library for manipulating web protocols
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