On Fri, 2004-08-27 at 23:37, Miguel wrote: > Rajarshi wrote: > > Thanks. I've attached the input file for the gamess run (water.inp), the > > output file (water.dat) as well as stdout (piped to a file, water.out) > > Rajarshi, > > The names file you provided contains the following: > ATOM ATOMIC COORDINATES (BOHR) > CHARGE X Y Z > O 8.0 0.0000000000 0.0000000000 -0.1344644964 > H 1.0 -1.4325701265 0.0000000000 1.0670242942 > H 1.0 1.4325701265 0.0000000000 1.0670242942 > > > Q: How is this 'atomic charge' column supposed to be interpreted? Doesn't > look like a 'charge' to me ... looks more like an atomic number ... but it > has a decimal point.
I'm not really sure about that - I'd have to do some digging, though I think Egons interpretation is correct. As for the coordinates a geometry optimization was'nt specified so I think those are the input coordinates. ------------------------------------------------------------------- Rajarshi Guha <[EMAIL PROTECTED]> <http://jijo.cjb.net> GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE ------------------------------------------------------------------- Paper or plastic? Not 'Not paper AND not plastic!!' -- Augustus DeMorgan in a grocery store ------------------------------------------------------- This SF.Net email is sponsored by BEA Weblogic Workshop FREE Java Enterprise J2EE developer tools! Get your free copy of BEA WebLogic Workshop 8.1 today. http://ads.osdn.com/?ad_id=5047&alloc_id=10808&op=click _______________________________________________ Jmol-users mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-users
