COLUMBUS

COLUMBUS

COLUMBUS is a computational chemistry software suite for calculating ab initio molecular electronic structures, designed as a collection of individual programs communicating through files. The programs focus on extended multi-reference calculations of atomic and molecular ground and excited states. Besides standard classes of reference wave functions such as CAS and RAS, calculations can be performed with selected configurations. It makes use of the atomic orbital integrals and gradient routines from the DALTON program. The program is available free of charge under license (including the DALTON license).

Major features

* SCF (closed-shell and restricted open-shell), MCSCF (quadratic convergence and state averaging)
* Multi-reference CISD for an arbitrary set of reference configurations
* Analytic gradients for MCSCF, MR-CISD, MR-ACPF and MR-AQCC
* Automatic geometry optimization and saddle-point searches
* Spin/orbit configuration interaction

External links

* [http://www.univie.ac.at/columbus/ Home page]

See also

* Quantum chemistry computer programs


Wikimedia Foundation. 2010.

Игры ⚽ Поможем написать реферат

Look at other dictionaries:

  • Columbus —     Christopher Columbus     † Catholic Encyclopedia ► Christopher Columbus     (Italian CRISTOFORO COLOMBO; Spanish CRISTOVAL COLON.)     Born at Genoa, or on Genoese territory, probably 1451; died at Valladolid, Spain, 20 May 1506.     His… …   Catholic encyclopedia

  • Columbus — (von lateinisch columba ‚Taube‘) ist der Familienname folgender Personen: Christopherus Columbus, die latinisierte Schreibweise von Christoph Kolumbus († 1506), des berühmten Amerikafahrers Kolumbus (Familie), dessen Familie Arno Columbus… …   Deutsch Wikipedia

  • Columbus — Columbus, MT U.S. town in Montana Population (2000): 1748 Housing Units (2000): 762 Land area (2000): 1.205869 sq. miles (3.123185 sq. km) Water area (2000): 0.042147 sq. miles (0.109160 sq. km) Total area (2000): 1.248016 sq. miles (3.232345 sq …   StarDict's U.S. Gazetteer Places

  • COLUMBUS — COLUMBUS, capital of Ohio, U.S. The Jewish population of Columbus and the rest of Franklin County was estimated at 22,000 out of a total of 1,080,000 (roughly 2% of the total population) in 2001. Chosen for its central location, Columbus was… …   Encyclopedia of Judaism

  • Columbus (II) — COLUMBUS (1924) Dampfer Columbus des Norddeutschen Lloyd, 1926 Schiffsdaten Flaggen …   Deutsch Wikipedia

  • Columbus — puede referirse a: Contenido 1 Divisones administrativas 2 Misceláneo 3 Véase también Divisones administrativas …   Wikipedia Español

  • Columbus C — Noms : 1953 1965 : Kungsholm 1965 1981 : Europa 1981 1985 : Columbus C Type : Navire de croisière Histoire …   Wikipédia en Français

  • Columbus II — is an optical transatlantic telephone cable. It is approx. 12300 km in length. It entered into commercial service in 1994. It is in 3 segments has landing points in: Columbus II A (1121 km) 560 MB/s 1. Cancún, Mexico 2. West Palm Beach …   Wikipedia

  • COLUMBUS — melius Colonus Christophorus, Genuensis. Hic Geographiae et Astronomiae apprime peritus, quô pactô novum Orbem, quem, quia in veram Indiam, h. e. Orientalem se delatum esse suspicatus fuerat, Indiam appellavit, postmodum Americam et Indiam… …   Hofmann J. Lexicon universale

  • Columbus — (Платья де Аро,Испания) Категория отеля: 4 звездочный отель Адрес: Lleida, 10, 17250 Платья …   Каталог отелей

  • Columbus — es un pueblo de Nuevo México (Estados Unidos), atacado por el revolucionario Pancho Villa durante la Revolución Mexicana. También es la capital de Ohio. * * * C. del SE de E.U.A., en el estado de Georgia; 179 280 h. C. de E.U.A., cap. del estado… …   Enciclopedia Universal

Share the article and excerpts

Direct link
… Do a right-click on the link above
and select “Copy Link”