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scripts are provided to prepare input files and to link these programs together to perform common tasks such as single point energy calculation, geometry optimization, normal mode analysis, etc. This style provides very high degree of flexibility which is embraced by advanced users. The open style
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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. In addition to standard classes of reference wave functions such as
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Lischka, Hans; et al. "High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin-orbit CI and parallel CI density".
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allows new components to be added to the program suite with ease. However, such flexibility also increased the complexity of input file preparation and execution, making it very difficult for new users.
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Lischka, Hans; Muller, Thomas; Szalay, Peter; Shavitt, Isaiah; Pitzer, Russell; Shepard, Ron. "Columbus - a program system for advanced multireference theory calculations".
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by Isaiah
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The COLUMBUS PROGRAMS are frequently used for nonadiabatic problems because of its ability to calculate
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calculations, which is now available in many other program suites. The programs are named after
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The COLUMBUS PROGRAMS maintain a program unique style that distinguish itself from most other
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The COLUMBUS PROGRAMS were started in 1980 in the
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program suites. COLUMBUS is distributed open-source under the LGPL license.
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The program suite is a collection of a number of programs coded in
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calculations are based on
Graphical Unitary Group Approach (GUGA).
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List of quantum chemistry and solid-state physics software
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Analytic gradients for MCSCF, MR-CISD, MR-ACPF and MR-AQCC
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Automatic geometry optimization, saddle-point searches
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38:needs additional citations for
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360:. IAQMS. Archived from
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1591:Science software stubs
1470:-related article is a
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174:Ohio State University
164:vector analytically.
162:nonadiabatic coupling
264:conical intersection
47:improve this article
16:For other uses, see
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36:This article
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1536:expanding it
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1476:expanding it
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1370:MarvinSketch
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462:Blue Obelisk
366:. Retrieved
362:the original
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256:calculations
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182:Columbus, OH
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103:October 2018
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45:Please help
40:verification
37:
1347:BIOVIA Draw
1335:Proprietary
1196:GAMESS (US)
1191:GAMESS (UK)
1134:Proprietary
921:Proprietary
842:Proprietary
699:Proprietary
568:Proprietary
515:Chemicalize
502:Proprietary
392:Source Code
338:: 664–673.
310:: 191–199.
269:Spin/orbit
150:as well as
1575:Categories
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751:MarvinView
726:ChemWindow
487:Open Babel
368:29 October
289:References
73:newspapers
62:"COLUMBUS"
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1532:stub
1472:stub
1407:GSim
1404:GenX
1286:XMVB
1276:VASP
1231:ORCA
1171:CPMD
1064:MPQC
1024:CP2K
998:ACES
959:NAMD
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670:Jmol
650:BALL
617:and
549:APBS
472:ECCE
370:2012
231:CISD
205:Perl
159:MRCI
142:and
125:The
66:news
1421:ICM
1241:PQS
1141:ADF
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1089:PSI
781:VMD
559:KPP
340:doi
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