Subject: addendum: RE: Energy value for a specific initial orbital set

From: "Stefan Fau" <[email-masked]>
Date: Thu, 10 Dec 1998 10:56:07 +0100

Dear CClers,

I think I should improve the strongly misleading expression of some days ago:

Obviously the line E=... does not contain the SCF energy but the electronic energy, which must be added to the "nuclear repulsion energy" of link 301 (.5291772490 Hartrees) to yield the SCF energy given with the label "after 2 cycles".

>   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.

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

> -----Original Message-----
> From: [email-masked]
> [mailto:[email-masked]]On Behalf Of Stefan Fau
> Sent: Tuesday, December 08, 1998 12:05 PM
> To: Marta Forés i Bocsh
> Cc: CCL
> Subject: CCL:Re: Energy value for a specific initial orbital set
> 
> 
> 
> 
> 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]
> 
> 
> 
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