Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
How to produce output in machine-easy-readable format, e.g. binary?
Andriy Zhugayevych
azh@ukr.net
For large scale calculations (say 2000 basis functions) the standard Firefly-output requires a lot of time (comparable with Firefly run-time) to read eigenvectors, overlap matrix etc. when importing them into other programs, mainly because of keyword searching through large-size file, human-oriented formatting, text-field overflow checking. PUNCH file is more machine-friendly, but it does not contain e.g. overlap matrix. DICTNRY is not documented as far as I know. Datagam postprocessing capabilities are very limited. Is there a way to obtain eigenvalues, eigenvectors, overlap matrix in a compact format, e.g. binary or text similar to AUX-file in MOPAC (with the possibility to increase the output precision)?
![[ Previous ]](/ceilidh-icons/ceil_prv.gif)
![[ Next ]](/ceilidh-icons/ceil_nxt.gif)
![[ Index ]](/ceilidh-icons/ceil_ind.gif)
Tue Aug 2 '11 3:26am
![[ Reply ]](/ceilidh-icons/ceil_rep.gif)
![[ Edit ]](/ceilidh-icons/ceil_edt.gif)
![[ Delete ]](/ceilidh-icons/ceil_del.gif)
This message read 1015 times