Subject: Re: Energy value for a specific initial orbital set

From: "Stefan Fau" <[email-masked]>
Date: Tue, 8 Dec 1998 12:04:59 +0100

Dear Marta,

you can get the SCF-energy of your guess from any SCF-method using the #p command line option. In the case of direct SCF (with maxcyc=1 for the sake of speed), you get some lines like the following;

  Cycle   1  Pass 1  IDiag 1: 
  E= -.159893374700988D+01
  DIIS: error= 6.15D-02 at cycle   1.
  T=  669. NK=0  NO(<0.9)=   0  NV(>0.1)=   0   1.00e < EF  .00e >EF  Err=0.0D+00
  RMSDP=1.26D-02 MaxDP=5.12D-02

  >>>>>>>>>> Convergence criterion not met.
  SCF Done:  E(RHF) =  -1.06975649801     A.U. after    2 cycles
              Convg  =     .1261D-01             -V/T =  2.1068
              S**2   =    .0000
  KE= 9.665348275766D-01 PE=-3.192567796550D+00 EE= 6.270992219632D-01
  Convergence failure -- run terminated.

The line E=... gives you the SCF-energy. It is the same value with all SCF-methods and sometimes labeled EE=...

               Stefan
___________________________________
Dr. Stefan Fau
Fachbereich Chemie, AK Frenking
Philipps-Universität Marburg
35032 Marburg, Germany
[email-masked]