Dear ADF users:
We are calculating NMR chemical shifts on large molecules on a mainframe
computer. Because of queue limitations, we are forced to split the calculation
one nucleus at a time. Since a large fraction of the total running time is
spent in the ZU1K step, I wonder whether there is a way to recover any information
obtained in the preceding calculation (e.g. from TAPE10 and TAPE13) in order
to "restart" it.
Any suggestion will be much appreciated.
--
prof. Alessandro Bagno
Dept. Organic Chemistry, University of Padova
via Marzolo 1 - 35131 Padova (Italy)
tel. +39
0498275295; fax 0498275239 <---
please note new telephone
number
http://www.chfi.unipd.it/home/a.bagno