[molpro-user] Total energy unreasonable

[Peter Knowles]

Altough this input doesn't actually fail with the latest version of  
Molpro, it is possible (version 2006.1 and later) to disable the  
sanity check on the energy:

{hf;nonest}

Peter

On 26 Nov 2008, at 10:44, Vincent Liégeois wrote:

> Dear all
>
>
> I would like to run a simple test case consisting of a chain of H  
> atoms.
>
> Here is the input file:
> ***,Hchain
> !
> memory,400,M
> !
> GEOMETRY={angstroms,
> H1
> H2      H1        3.00
> H3      H2        3.00    H1    180.000
> H4      H3        3.00    H2    180.0000    H1    180.0000
> H5      H4        3.00    H3    180.000     H2    180.0000
> H6      H5        3.00    H4    180.0000    H3    180.0000
> H7      H6        3.00    H5    180.000     H4    180.0000
> H8      H7        3.00    H6    180.0000    H5    180.0000
> }
> !
> !
> BASIS=3-21G
> !
> !
>
> GPRINT, BASIS
> INT
> HF
> wf, 8,1,0
> orbprint,4,0
>
> ___
>
>
> I have an error message in the scf iterative cycle:
>
> 1PROGRAM * RHF-SCF (CLOSED SHELL)       Authors: W. Meyer, H.-J.  
> Werner
>
>
>  NUMBER OF ELECTRONS:       4+    4-    SPACE SYMMETRY=1    SPIN
> SYMMETRY=Singlet
>  CONVERGENCE THRESHOLDS:    1.00E-08 (Density)    1.00E-07 (Energy)
>  MAX. NUMBER OF ITERATIONS:       80
>  INTERPOLATION TYPE:            NONE
>  INTERPOLATION STEPS:              2 (START)      1 (STEP)
>  LEVEL SHIFTS:                  0.00 (CLOSED)  0.00 (OPEN)
>
>
>
>
>  Molecular orbital dump at record        2100.2
>
>  ITERATION    DDIFF          GRAD             ENERGY        2-
> EL.EN.            DIPOLE MOMENTS         DIIS
>     1      0.000D+00      0.000D+00        -1.46094922
> 11.041593   0.000000   0.000000   0.000000    0
>     2      0.000D+00      0.541D-01        -1.40980068
> 8.817113   0.000000   0.000000   0.000000    0
>     3      0.390D+00      0.697D-01        -1.37886802
> 11.199517   0.000000   0.000000   0.000000    0
>     4      0.395D+00      0.764D-01        -1.37104244
> 8.879144   0.000000   0.000000   0.000000    0
>     5      0.397D+00      0.761D-01        -1.36517093
> 11.223967   0.000000   0.000000   0.000000    0
>  ?TOTAL ENERGY UNREASONABLE, ETOT =        -0.13652D+01, ENEST
> =          -0.39200D+01
>
>
>
>
>
> If i run this calculation in an other program such as gaussian, it
> converged after 6 cycles with this energy:
> SCF Done:  E(RHF) =  -3.21537564230     A.U. after    6 cycles
>              Convg  =    0.2935D-03             -V/T =  2.0255
>              S**2   =   0.0000
>  KE= 3.135394836528D+00 PE=-1.200022632354D+01 EE= 3.225320252403D+00
>
>
>
> As someone experienced the same problem?
> I have try to play on different threshold like twoint or throvl
> without succes.
>
>
> Thanks in advance
>
> Vincent LIEGEOIS
>
>
> Dr. Vincent LIEGEOIS
> Laboratorium für Physikalische Chemie
> ETH, HCI G230
> Wolfgang-Pauli-Str. 10
> 8093 Zürich (Switzerland)
> Tel: +41-44-63-22850
> Fax: +41-44-63-31594
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user

--
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place,  
Cardiff CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030 Email KnowlesPJ at Cardiff.ac.uk
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html