Posted by Valera on November 30, 2007 at 10:46:37:
In Reply to: Inline ECP definition posted by Sahar Sharifzadeh on November 29, 2007 at 19:03:10:
Hi,
First of all, I would strongly recommend you NOT to use inline basis set - this is a potential source for errors.
> Has the format for defining ECP's inline has changed with Molcas 7?
the format of ECP is unchanged. However, the input preprocessing is different in molcas 6 and in molcas 7. And so some special characters like ';' '!' have a different meaning.
There is a workaround for this problem - (required patch level 7.0.198)
wrap the basis set input into >>VERBATIM block:
>>VERBATIM
Basis set
.......
End of Basis
>>END VERBATIM