This directory contains the sources of the programmes necessary for computing
the CI analytical gradients in the COLUMBUS programme system.
Please mind it is necessary to take this version of the mcscf programme, not
the standard version, as the format of the RESTART file is different, and the
structure of the formula tape and of the DRT file is also slightly different
(it undergoes permanent changes, whenever a new version of COLUMBUS is
published :-( )
As far as I know, there are no problems with the new version of the CI
DRT and formula tape; but for security, even the working version of the
CI programmes is included.
Currently, there is no documentation for the CIDEN/BATRA/CIGRD/AOGRD
programmes; it is under preparation now. In case of any questions, feel
free to send me a mail.
autbas and newbas are programmes for "user friendly" [ :-) ] input for
the argos programme. Autbas is older and knows only Huzinaga basis sets,
newbas is newer, reads the basis sets from a library file, that can be
extended by the user. In this archive, only Pople and Dunning basis sets are
For documentation, look into the sources of the programmes....