MatsikaLabMultireference - EXERCISES FOR MULTIREFERENCE...

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EXERCISES FOR MULTIREFERENCE METHODS AND CONICAL INTERSECTIONS COLUMBUS is a collection of programs for high-level ab initio molecular electronic structure calculations. The programs are designed primarily for extended multi-reference (MR) calculations on electronic ground and excited states of atoms and molecules. The COLUMBUS program system is organized as a collection of separate programs (e.g. for calculating the AO integrals, performing SCF, MCSCF or CI calculations, etc.) which communicate via files. In general, each of these programs requires individual input files and generates individual output files. All output files are stored in a subdirectory LISTINGS. The call of the individual programs is handled by scripts. There are two important scripts, the colinp script which is used to generate the inputs for the individual programs and the runc script which is used to run a calculation. More information can be found at the program website: Here in order to use the program set the environment
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This note was uploaded on 12/07/2011 for the course CHEM 350 taught by Professor Duanejohnson during the Summer '06 term at University of Illinois, Urbana Champaign.

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MatsikaLabMultireference - EXERCISES FOR MULTIREFERENCE...

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