Subject: g94/DFT

From: Uli Salzner <[email-masked]>
Date: Fri, 24 Jan 1997 12:28:38 -0330 (NST)

Hi everybody,

using the DFT user defined methods in G94, user's reference p.61-62, 
I am trying to construct something like a half/half functional. From 
the B3LYP description (p.61) I gather the coefficients to be:

0.8 for Slater, 0.2 for HF, 0.72 for Becke, 0.19 for VWN, and 0.81 
for LYP.

If I transfer this to the formula below I get:
P1=1.0, P2=0.2, P3=0.72, P4=0.8, P5=0.81, and P6=0.19

According to the B3LYP example on p. 62 the coefficients should be:
P1=1.0, P2=0.8, P3=0.2, P4=0.72, P5=0.19, and P6=0.81

My question is, have I mixed up something or is there a problem with 
this example? Since it would lead to fatal errors, if I got these 
coefficients mixed up, I would be very grateful for commends.

Thanks in advance,
Uli

Ulrike Salzner
Department of Chemistry
Memorial University of Newfoundland
St. Johns, NF A1B 2N5
Canada

Tel.: (709) 737-2151
Email:[email-masked]