From harbowy(+ at +)chemres.tn.cornell.edu Wed Jan 13 22:06:25 1993 Message-Id: <199301140808.AA09409(+ at +)oscsunb.ccl.net> From: m.e. Subject: RE: gnorms To: CHEMISTRY -8 at 8- ccl.net (computational chemists) Date: Thu, 14 Jan 93 3:06:25 EST Organization: Cornell Chem Grad Student > 5. Some versions of MOPAC and AMPAC 2.1 are broken in certain places > when it comes to analytical gradient computation (CI to name just > one.) If you get wacko gradients, use the keywords DEBUG and > DERINU to get numerical derivatives. Warning: This takes many > times longer than speedy and efficient analytical gradients. How can I get MOPAC to do numerical derivatives? The keyword DERINU is not listed in the MOPAC6 manual. I'm interested in optimizing CI calcs. -- matt ----------------------------------------------------------------------------- |/ _ /\ Matthew Harbowy (ikf ":at:" lithium.tn.cornell.edu) |\ - /__\ "I'm the bear that went over the mountain" ----------------------------------------------------------------------------- What kind of rule Can overthrow a fool and leave the land with no stain? -Suzanne Vega