Commit 9b768d40 authored by Radovan Bast's avatar Radovan Bast

converted website sources to jekyll

parents
###############################################################################
# Set default behavior to automatically normalize line endings.
###############################################################################
* text=auto
_site
.sass-cache
.jekyll-metadata
public/
image: ruby:2.3
variables:
JEKYLL_ENV: production
before_script:
- bundle install
test:
stage: test
script:
- bundle exec jekyll build -d test
artifacts:
paths:
- test
except:
- master
pages:
stage: deploy
script:
- bundle exec jekyll build -d public
artifacts:
paths:
- public
only:
- master
source "https://rubygems.org"
ruby RUBY_VERSION
# This will help ensure the proper Jekyll version is running.
gem "jekyll", "3.4.0"
# Windows does not include zoneinfo files, so bundle the tzinfo-data gem
gem 'tzinfo-data', platforms: [:mingw, :mswin, :x64_mingw, :jruby]
GEM
remote: https://rubygems.org/
specs:
addressable (2.5.0)
public_suffix (~> 2.0, >= 2.0.2)
colorator (1.1.0)
ffi (1.9.17)
forwardable-extended (2.6.0)
jekyll (3.4.0)
addressable (~> 2.4)
colorator (~> 1.0)
jekyll-sass-converter (~> 1.0)
jekyll-watch (~> 1.1)
kramdown (~> 1.3)
liquid (~> 3.0)
mercenary (~> 0.3.3)
pathutil (~> 0.9)
rouge (~> 1.7)
safe_yaml (~> 1.0)
jekyll-sass-converter (1.5.0)
sass (~> 3.4)
jekyll-watch (1.5.0)
listen (~> 3.0, < 3.1)
kramdown (1.13.2)
liquid (3.0.6)
listen (3.0.8)
rb-fsevent (~> 0.9, >= 0.9.4)
rb-inotify (~> 0.9, >= 0.9.7)
mercenary (0.3.6)
pathutil (0.14.0)
forwardable-extended (~> 2.6)
public_suffix (2.0.5)
rb-fsevent (0.9.8)
rb-inotify (0.9.8)
ffi (>= 0.5.0)
rouge (1.11.1)
safe_yaml (1.0.4)
sass (3.4.23)
PLATFORMS
ruby
DEPENDENCIES
jekyll (= 3.4.0)
tzinfo-data
RUBY VERSION
ruby 2.3.1p112
BUNDLED WITH
1.13.6
# Sources behind http://daltonprogram.org.
## How to contribute
Fork this repository, make changes, submit a merge request.
After the merge request is accepted, it can take few minutes for the website to
refresh.
## How to build the website locally
Install [Jekyll](https://jekyllrb.com).
Then serve the website locally with:
```
$ jekyll serve
```
# site settings
title: Dalton/LSDalton
description: > # this means to ignore newlines until "baseurl:"
Two powerful molecular electronic structure programs, Dalton and LSDalton.
baseurl: "/jekyll" # the subpath of your site, e.g. /blog
url: "/" # the base hostname & protocol for your site
data_dir: ./_data
# build settings
markdown: kramdown
exclude: ["README.md"]
main:
- url: '/'
text: 'Home'
- url: '/features/'
text: 'Features'
- url: 'http://dalton-installation.readthedocs.io'
text: 'Installation'
- url: '/documentation/'
text: 'Documentation'
- url: 'http://forum.daltonprogram.org'
text: 'Forum'
- url: '/citation/'
text: 'Citation'
- url: '/authors/'
text: 'Authors'
- url: '/tools/'
text: 'Tools'
- url: '/download/'
text: 'Download'
- url: 'https://gitlab.com/dalton/daltonprogram.org'
text: 'Website sources'
<footer id="footer" class="top-space">
<div class="footer2">
<div class="container">
<div class="row">
<div class="col-md-6 widget">
<div class="widget-body">
<p class="simplenav">
{% for item in site.data.nav.main %}
{% if item.url contains "http" %}
<a href="{{ item.url }}" target="_blank">{{ item.text }}</a>
{% else %}
<a href="{{ site.baseurl }}{{ item.url }}">{{ item.text }}</a>
{% endif %}
{% if forloop.last %}
{% else %}
|
{% endif %}
{% endfor %}
</p>
</div>
</div>
<div class="col-md-6 widget">
<div class="widget-body">
<p class="text-right">
Copyright &copy; 2015-2017, Dalton/LSDalton developers.
Bootstrap template based on
<a href="http://www.gettemplate.com/demo/progressus/">Progressus</a>.
</p>
</div>
</div>
</div>
</div>
</div>
</footer>
<head>
<meta charset="utf-8">
<meta http-equiv="X-UA-Compatible" content="IE=edge">
<meta name="viewport" content="width=device-width, initial-scale=1">
<title>{% if page.title %}Dalton/LSDalton program - {{ page.title | escape }}{% else %}{{ site.title | escape }}{% endif %}</title>
<meta name="description" content="{% if page.excerpt %}{{ page.excerpt | strip_html | strip_newlines | truncate: 160 }}{% else %}{{ site.description }}{% endif %}">
<link rel="shortcut icon" href="{{ "/static/images/gt_favicon.png" | prepend: site.baseurl }}">
<link rel="stylesheet" media="screen" href="http://fonts.googleapis.com/css?family=Open+Sans:300,400,700">
<link rel="stylesheet" href="{{ "/static/css/bootstrap.min.css" | prepend: site.baseurl }}">
<link rel="stylesheet" href="{{ "/static/css/font-awesome.min.css" | prepend: site.baseurl }}">
<link rel="stylesheet" href="{{ "/static/css/bootstrap-theme.css" | prepend: site.baseurl }}">
<link rel="stylesheet" href="{{ "/static/css/main.css" | prepend: site.baseurl }}">
<link rel="canonical" href="{{ page.url | replace:'index.html','' | prepend: site.baseurl | prepend: site.url }}">
</head>
<div class="navbar navbar-inverse navbar-fixed-top headroom" >
<div class="container">
<div class="navbar-header">
<!-- Button for smallest screens -->
<button type="button" class="navbar-toggle" data-toggle="collapse" data-target=".navbar-collapse"><span class="icon-bar"></span> <span class="icon-bar"></span> <span class="icon-bar"></span> </button>
</div>
<div class="navbar-collapse collapse">
<ul class="nav navbar-nav pull-right">
{% for item in site.data.nav.main %}
{% if page.title == item.text %}
<li class="active">
{% else %}
<li>
{% endif %}
{% if item.url contains "http" %}
<a href="{{ item.url }}" target="_blank">{{ item.text }}</a>
{% else %}
<a href="{{ site.baseurl }}{{ item.url }}">{{ item.text }}</a>
{% endif %}
</li>
{% endfor %}
</ul>
</div>
</div>
</div>
<script src="http://ajax.googleapis.com/ajax/libs/jquery/1.10.2/jquery.min.js"></script>
<script src="http://netdna.bootstrapcdn.com/bootstrap/3.0.0/js/bootstrap.min.js"></script>
<script src="{{ "/static/js/headroom.min.js" | prepend: site.baseurl }}"></script>
<script src="{{ "/static/js/jQuery.headroom.min.js" | prepend: site.baseurl }}"></script>
<script src="{{ "/static/js/template.js" | prepend: site.baseurl }}"></script>
<!doctype html>
<html>
{% include head.html %}
<body>
{% include header.html %}
<div class="page-content">
<div class="wrapper">
{{ content }}
</div>
</div>
{% include footer.html %}
{% include js.html %}
</body>
</html>
---
layout: default
title: Authors
---
<header id="head" class="secondary"></header>
<div class="container">
<h1>List of authors</h1>
<div class="row">
<div class="col-md-3 col-sm-6 highlight">
<ul>
<li><a target="extlink" href="http://web.vu.lt/ff/k.aidas/">Kestutis Aidas</a>
<li><a target="extlink" href="http://chim183.unife.it/angeli.html">Celestino Angeli </a>
<li>Keld L. Bak
<li><a target="extlink" href="http://www.mn.uio.no/kjemi/english/people/aca/vebjornb/index.html">Vebj&oslash;rn Bakken</a>
<li><a target="extlink" href="http://bast.fr">Radovan Bast</a>
<li>Linus Boman
<li><a target="extlink" href="http://www.ctcc.no/people/researchers/bin-gao/">Bin Gao</a>
<li><a target="extlink" href="http://pure.au.dk/portal/da/ove@chem.au.dk">Ove Christiansen</a>
<li><a target="extlink" href="http://chim183.unife.it/cimiraglia.html">Renzo Cimiraglia </a>
<li><a target="extlink" href="http://www.dsch.units.it/theochem/">Sonia Coriani</a>
<li><a target="extlink" href="http://pom.chem.uw.edu.pl/people/post-doctoral-researcher/janusz-cukras/">Janusz Cukras</a>
<li>P&aring;l Dahle
<li>Erik K. Dalskov
<li><a target="extlink" href="http://www.ctcc.no/people/postdocs/ulfek/">Ulf Ekstr&ouml;m</a>
<li>Thomas Enevoldsen
<li>Janus J. Eriksen
<li>Patrick Ettenhuber
<li>Rasmus Faber
<li><a target="extlink" href="http://www.usc.es/ciqus/en/general-information/staff/berta-fernandez-rodriguez">Berta Fernandez</a>
<li><a target="extlink" href="http://phys.au.dk/forskning/forskningsomraader/condensed-matter-physics/theoretical-surface-science-group/members-of-the-group/lara-ferrighi/">Lara Ferrighi</a>
<li><a target="extlink" href="http://www.ctcc.no/people/researchers/heikef/">Heike Fliegl</a>
<li><a target="extlink" href="http://www.ctcc.no/people/senior-scientists/luca/index.html">Luca Frediani</a>
<li>Kasper Hald
<li>Asger Halkier
<li>Frederik Beyer K. Hansen
</ul>
</div>
<div class="col-md-3 col-sm-6 highlight">
<ul>
<li><a target="extlink" href="http://www.theochem.ruhr-uni-bochum.de/research/haettig/index.de.html">Christof H&auml;ttig</a>
<li><a target="extlink" href="http://findresearcher.sdu.dk:8080/portal/en/person/edh">Erik D. Hedeg&aring;rd</a>
<li>Hanne Heiberg
<li><a target="extlink" href="http://folk.uio.no/helgaker/index.html">Trygve Helgaker</a>
<li>Alf Christian Hennum
<li><a target="extlink" href=" http://auckland.academia.edu/HinneHettema ">Hinne Hettema</a>
<li>Eirik Hjerten&aelig;s
<li>Ida-Marie H&oslash;yvik
<li><a target="extlink" href="http://pure.au.dk/portal/da/persons/stinne-hoest(9c7d5bc3-fe46-4cc3-b288-911cf3ee75c5).html">Stinne H&oslash;st</a>
<li><a target="extlink" href="http://www.ctcc.no/people/researchers/roberiz/">Robert Izsak</a>
<li>Maria Francesca Iozzi
<li><a target="extlink" href="http://innet.vsb.cz/cs/kontakty/profil/?person=jan0369">Branislav Jansik</a>
<li><a target="extlink" href="http://findresearcher.sdu.dk:8080/portal/en/person/hjj">Hans J&oslash;rgen Aagaard Jensen</a>
<li><a target="extlink" href="http://uit.no/om/enhet/ansatte/person?p_document_id=44087&p_dimension_id=88223">Dan Jonsson</a>
<li><a target="extlink" href="http://pure.au.dk/portal/da/persons/id(f8e8ca78-f7f6-460a-8e7a-0744a6373d76).html">Poul J&oslash;rgensen</a>
<li><a target="extlink" href="http://pom.chem.uw.edu.pl/people/phd-students/maciej-kaminski/">Maciej Kamiński</a>
<li><a target="extlink" href="http://cms.ifm.liu.se/theomod/compphys/joaka.xml">Joanna Kauczor</a>
<li>Sheela Kirpekar
<li><a target="extlink" href="http://pure.au.dk/portal/da/persons/thomas-kjaergaard(6ad09f91-cc87-4fc8-8e6d-e02f23f78b10).html">Thomas Kj&aelig;rgaard</a>
<li><a target="extlink" href="http://www.ipc.uni-karlsruhe.de/theochem/675_521.php">Wim Klopper</a>
<li><a target="extlink" href="http://www.reiher.ethz.ch/people/knechste">Stefan Knecht</a>
<li><a target="extlink" href="http://anusf.anu.edu.au/~rxk900/">Rika Kobayashi</a>
<li><a target="extlink" href="http://www.ntnu.no/ansatte/henrik.koch">Henrik Koch</a>
<li><a target="extlink" href="http://findresearcher.sdu.dk:8080/portal/en/person/kongsted">Jacob Kongsted</a>
<li>Andreas Krapp
</ul>
</div>
<div class="col-md-3 col-sm-6 highlight">
<ul>
<li><a target="extlink" href="http://pure.au.dk/portal/da/persons/id(f28b039e-b2de-4b34-bf85-6d423bf84a13).html">Kasper Kristensen</a>
<li>Andrea Ligabue
<li><a target="extlink" href="http://findresearcher.sdu.dk:8080/portal/en/person/nhl">Nanna H. List</a>
<li>Ola B. Lutn&aelig;s
<li>Juan I. Melo
<li><a target="extlink" href="http://www.ctcc.no/people/phd-students/patrime/">Patrick Merlot</a>
<li><a target="extlink" href="http://chem.ku.dk/ansatte/beskrivelse/?id=100888">Kurt V. Mikkelsen</a>
<li>Rolf H. Myhre
<li>Christian Neiss
<li>Christian B. Nielsen
<li><a target="extlink" href="http://www.ifm.liu.se/~panor/">Patrick Norman</a>
<li><a target="extlink" href="http://pure.au.dk/portal/da/persons/id(a0ff9e98-8528-45b1-8c0a-b5b1fc9abc86).html">Jeppe Olsen</a>
<li><a target="extlink" href="http://findresearcher.sdu.dk:8080/portal/en/person/jmo">J&oacute;gvan Magnus H. Olsen</a>
<li>Anders Osted
<li>Martin J. Packer
<li>Filip Pawlowski
<li><a target="extlink" href="http://findresearcher.sdu.dk:8080/portal/en/person/mortennp">Morten N. Pedersen</a>
<li><a target="extlink" href="http://www.mn.uio.no/kjemi/english/people/aca/thomabp/index.html">Thomas B. Pedersen </a>
<li>Patricio F. Provasi
<li><a target="extlink" href="http://www.mn.uio.no/kjemi/english/people/aca/simensr/">Simen Reine</a>
<li><a target="extlink" href="http://www.theochem.kth.se/people/rinkevic/">Zilvinas Rinkevicius</a>
<li><a target="extlink" href="http://www.it.uu.se/katalog/eliru955">Elias Rudberg</a>
<li>Torgeir A. Ruden
</ul>
</div>
<div class="col-md-3 col-sm-6 highlight">
<ul>
<li><a target="extlink" href="http://www.ctcc.no/people/senior-scientists/ruud/">Kenneth Ruud</a>
<li>Vladimir Rybkin
<li><a target="extlink" href="http://www.theochem.kth.se/~pawsa/">Pawel Salek</a>
<li>Claire C. M. Samson
<li>Alfredo S&aacute;nchez de Mer&aacute;s
<li><a target="extlink" href="http://dirac.ups-tlse.fr/saue/">Trond Saue</a>
<li><a target="extlink" href="http://sites.google.com/site/spasauer/">Stephan P. A. Sauer</a>
<li>Bernd Schimmelpfennig
<li>Kristian Sneskov
<li><a target="extlink" href="http://www.ctcc.no/people/postdocs/steindal/">Arnfinn H. Steindal</a>
<li><a target="extlink" href="http://findresearcher.sdu.dk:8080/portal/en/person/css">Casper Steinmann</a>
<li><a target="extlink" href="http://www.sylvesterhvid.dk/kristian/">Kristian O. Sylvester-Hvid</a>
<li><a target="extlink" href="https://www.vlsci.org.au/researcher/prtaylor">Peter R. Taylor</a>
<li><a target="extlink" href="http://www.nottingham.ac.uk/chemistry/people/andrew.teale">Andrew M. Teale</a>
<li>Erik I. Tellgren
<li>David P. Tew
<li>Andreas J. Thorvaldsen
<li><a target="extlink" href="http://www.daimi.au.dk/~lea/">Lea Th&oslash;gersen</a>
<li><a target="extlink" href="http://www.kth.se/profile/vahtras/">Olav Vahtras</a>
<li>Mark A. Watson
<li><a target="extlink" href="http://www.latrobe.edu.au/chemistry-and-physics/contact-us/our-staff/profile?uname=D2Wilson">David J. D. Wilson</a>
<li>Marcin Ziolkowski
<li><a target="extlink" href="http://www.theochem.kth.se/people/agren/">Hans &Aring;gren</a>
</ul>
</div>
</div>
</div>
---
layout: default
title: Citation
---
<header id="head" class="secondary"></header>
<div class="container">
<h1>Dalton2016 references</h1>
<div class="row">
<div class="col-md-12 col-sm-6 highlight">
<p>
Any published work with results obtained with the Dalton2016 suite must include
the citation:
</p>
<blockquote>
<p>
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia,
S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstr&#246;m, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber,
B. Fern&#225;ndez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. H&#228;ttig,
H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjerten&#230;s, S. H&#248;st, I.-M. H&#248;yvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. J&#248;rgensen, J. Kauczor, S. Kirpekar,
T. Kj&#230;rgaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp,
K. Kristensen, A. Ligabue, O. B. Lutn&#230;s, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss,
C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin,
P. Salek, C. C. M. Samson, A. S&#225;nchez de Mer&#225;s, T. Saue, S. P. A. Sauer, B. Schimmelpfennig,
K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Th&#248;gersen, O. Vahtras, M. A. Watson,
D. J. D. Wilson, M. Ziolkowski, and H. &#197;gren, "The Dalton quantum chemistry program
system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (<a href="http://doi.org/10.1002/wcms.1172" target="_blank">doi: 10.1002/wcms.1172</a>).
</p>
</blockquote>
<p>
and one or both of the following two citations (replace <font color=red>X</font>
with current patch number), as appropriate:
</p>
<blockquote>
<ul>
<li>
Dalton,
a molecular electronic structure program,
Release Dalton2016.<font color=red>X</font> (2015), see http://daltonprogram.org.
</li>
<li>
LSDalton,
a linear scaling molecular electronic structure program,
Release Dalton2016.<font color=red>X</font> (2015), see http://daltonprogram.org.
</li>
</ul>
</blockquote>
<p><b>
The article is "open access" and can be obtained from
<a href="http://doi.org/10.1002/wcms.1172" target="_blank">the publisher</a>.
Bibtex and other reference formats for the citation can also be obtained from
the publisher.
For your convenience, the citation in bibtex format can also be obtained
<a href="{{ site.baseurl }}/resources/daltoncitation.bib">here</a>.
</b></p>
<p>
In addition, when certain unique features
of Dalton/LSDalton are used in published work, we ask you also to cite the papers
that describe their implementation, as indicated in the manual. As we
distribute the codes for free, the "payment" we ask for is proper recognition
of our work through your citations.
</p>
</div>
</div>
</div>
---
layout: default
title: Documentation
---
<header id="head" class="secondary"></header>
<div class="container">
<div class="row">
<div class="col-md-12 col-sm-6 highlight">
<h2>Manuals</h2>
<ul>
<li> <a href="{{ site.baseurl }}/manuals/dalton2016manual.pdf">Dalton 2016</a> (1.5 MB, pdf format)
<li> <a href="{{ site.baseurl }}/manuals/lsdalton2016manual.pdf">LSDalton 2016</a> (0.5 MB, pdf format)
</ul>
<p>
The Dalton2016 documentation is also included with the distribution in Latex format.
</p>
<h2>Manuals for past versions</h2>
<ul>
<li> <a href="{{ site.baseurl }}/manuals/dalton2015manual.pdf">Dalton 2015</a>
<li> <a href="{{ site.baseurl }}/manuals/lsdalton2015manual.pdf">LSDalton 2015</a>
<li> <a href="{{ site.baseurl }}/manuals/dalton2013manual.pdf">Dalton 2013</a>
<li> <a href="{{ site.baseurl }}/manuals/lsdalton2013manual.pdf">LSDalton 2013</a>
<li> <a href="{{ site.baseurl }}/manuals/dalton2011manual.pdf">Dalton 2011</a>
<li> <a href="{{ site.baseurl }}/manuals/lsdalton2011manual.pdf">LSDalton 2011</a>
</ul>
<h2>Forum</h2>
<p>
Please consult the <a href="http://forum.daltonprogram.org">user forum</a> for useful tips,
reporting errors and general discussions concerning Dalton.
</p>
<h2>Dalton and ScalaLife</h2>
<p>
Dalton is also integrated into the
<a href="http://www.scalalife.eu/content/dalton-1.html" target="_blank">ScalaLife Competence center</a>,
a one-stop-shop where developers, experienced users and newcomers can always find useful information
and tutorials about Dalton on HPC systems: performance, scalability and Dalton code analysis.
</p>
<h2>PhD dissertations</h2>
PhD disertations from LSDalton developers:
<ul>
<li> Lea Th&oslash;gersen: <a href="{{ site.baseurl }}/dissertations/l_thoergersen.pdf">"Optimization of Densities in Hartree-Fock and Density-functional Theory Atomic Orbital Based Response Theory and Benchmarking for Radicals" - 2005</a> (2.0 MB, pdf format)
<li> Thomas Kj&aelig;rgaard: <a href="{{ site.baseurl }}/dissertations/t_kjaergaard.pdf">"Linear Scaling Wave Function Optimization and Molecular Properties" - 2010</a> (1.5 MB, pdf format)
<li> Joanna Kauczor: <a href="{{ site.baseurl }}/dissertations/j_kauczor.pdf">"Damped response theory" - 2010</a> (3.8 MB, pdf format)
<li> Kasper Kristensen: <a href="{{ site.baseurl }}/dissertations/k_kristensen.pdf">"Self-Consistent Field Response Theory and Coupled-Cluster Theory" - 2011</a> (5.1 MB, pdf format)
<li> Patrick Ettenhuber: <a href="{{ site.baseurl }}/dissertations/p_ettenhuber.pdf">"Size matters: Enabling large-scale coupled cluster calculations" - 2015</a> (9.2 MB, pdf format)
</ul>
<h2>Old mailing list</h2>
<p>
Until the release of Dalton2013 November 2013, there were a mailing list available.
The mailing list was meant as forum for exchange of experiences
between users of the Dalton2011 programs.
The mailing list is no longer supported, it has been replaced by the
<a href="http://forum.daltonprogram.org">user forum</a>.
</p>
<p>
A <a href="https://sympa.uio.no/kjemi.uio.no/info/dalton-users">message archive of the postings</a> to the
dalton-users@kjemi.uio.no mailing list from before the creation of the forum
is still available to subscribers.
You must login on sympa.uio.no in order to read the archives.
</p>
</div>
</div>
</div>
---
layout: default
title: Features
---
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<h2>Licence</h2>
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This program is licensed under the
<a href="https://www.gnu.org/licenses/old-licenses/lgpl-2.1.en.html" target="_blank">GNU Lesser General Public License, Version 2.1</a>.
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<h3>Download or fork the project</h3>
<p>
Please note that the default branch is the master branch which may
contain experimental, untested, or unpublished code.
We recommend to download the latest release branch for production calculations.
</p>
<ul>
<li><a href="https://gitlab.com/dalton/dalton" target="_blank">Dalton source code</a></li>
<li><a href="https://gitlab.com/dalton/lsdalton" target="_blank">LSDalton source code</a></li>
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<h1 class="lead"><strong>Dalton and LSDalton</strong></h1>
<p class="tagline">Two powerful molecular electronic structure programs.</p>
<p><a class="btn btn-default btn-lg" href="./features/" role="button">FEATURES</a> <a class="btn btn-action btn-lg" href="./download/" role="button">GET THE CODE</a></p>
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<h2 class="thin">The kernel of the Dalton2016 suite is the two powerful molecular electronic structure programs, Dalton and LSDalton.</h2>
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Together, the two programs provide an extensive functionality for the calculations
of molecular properties at the HF, DFT, MCSCF, and CC levels of theory.
Many of these properties are only available in the Dalton2016 suite.
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<h2 class="text-center thin">The history of the Dalton program suite</h2>
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<p>
The history of Dalton starts in fall of 1983, when Hans
J&oslash;rgen Aagaard Jensen and Hans &Aring;gren started the programming of a
second-order, direct MCSCF program SIRIUS. Soon Trygve Helgaker and Poul
J&oslash;rgensen joined the project. Over the years the author list has
expanded with contributions by PhD students and postdocs in the group of the
original four authors, and later several of these established their own groups
and continued to contribute. As you can see, today the author list has become
very, very long -- and it is a great pleasure for the four founding authors to
see how useful our initial seeds of code have been for development of many
unique electronic structure methodologies.
</p>
<p>
In 2006 Poul J&oslash;rgensen and Trygve Helgaker started an ambitious project
with the ultimate research goal of linear scaling DFT. The development started
in our common framework, Dalton, but as the linear scaling methodology is
intrinsically AO based, while the rest of Dalton is intrinsically MO based
(although quite a few tasks can be done in AO basis for efficiency), at the end
there was very little overlap in code between the linear scaling code and the
Dalton code. The Dalton author community therefore decided at its meeting in
January 2010 in Oslo to release the linear scaling code as a separate
executable, LSDalton.
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<h2 class="text-center top-space">Release history</h2>
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<h4>2017-06-12</h4>
<p>
LSDalton2016.3 patch is released.
</p>
<h4>2017-03-15</h4>
<p>
LSDalton2016.2 patch is released.
</p>
<h4>2015-12-22</h4>
<p>
Dalton2016 is released. Note that users with a licence for Dalton2015 or
previous versions must re-register to obtain a licence for Dalton2016.
</p>
<p>
See the <a href="./features/">program description</a>
for a description of all the new (and old) features.
</p>
<h4>2015-07-20</h4>
<p>
Dalton2015.1 patch is released.
</p>
<h4>2015-02-18</h4>
<p>
Dalton2015 is released. Note that users with a licence for Dalton2013 or
previous versions must re-register to obtain a licence for Dalton2015.
</p>
<p>
See the <a href="./features/">program description</a>
for a description of all the new (and old) features.
</p>
<h4>2013-11-10</h4>
<p>
Dalton2013 is released. Note that users with a licence for Dalton2011 or
previous versions must reregister to obtain a licence for Dalton2013.
</p>
<h4>2011-07-20</h4>
<p>
Dalton2011 is released.
</p>
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<h4>2005-03-04</h4>
<p>
Dalton 2.0 is released.
</p>
<p>