Posted by Valera Veryazov on June 16, 2006 at 12:19:47:
In Reply to: Some questions about molcas's usage posted by Jellby on June 15, 2006 at 09:46:26:
Hi,
: 1.- The specification of the molecular geometry and basis set with the EMIL command COORD is quite convenient. However, is it possible to include the geometry in-line in the input file instead of an external xyz file, but in a similarly nice way?
Well. There is an undocumented, and not tested option for inline coordinates...
so the input file should look like:
&SEWARD &END
>> coord inline basis sto-3g
autosym
2
H2 molecule
H 3.5 0 0
H -3.5 0 0
End of input
But I would recommend you to wait until the next update of EMIL, where it will be officially included option.
: 2.- It is possible to give a large number of external charges, dipoles, etc. in an external file (XFIELD keyword in SEWARD). Is it possible to do the same for the points where electric potential, field, etc. should be calculated (keywords EPOT, EFLD)? I've tried with the EMIL command INCLUDE, but I get this message the first time I run it:
: >>>INCLUDE MYFILE is not a keyword!
: while the second time (on the same WorkDir) runs fine. If I delete the WorkDir, the message comes again.
Please, make a bug report, or send me the input file by mail.
: 3.- Also, when the electric potential is needed in a large number of points the output is really huge and unmanageable (and slow), is it possible to have a more compact output, just a list of values?
See above!
Best,
Valera