[molpro-user] The strange total energy of B atom

[Peter Knowles]

You need to think about symmetry - none of the states in the ground  
doublet P term of B is totally symmetric even in the D2h subgroup.
geometry={b};{uhf;wf,5,5,1}
gives the right answer.
Peter
On 15 Feb 2008, at 11:33, Ching-Liang Huang wrote:

> Dear molpor users,
> When doing single point calculation of Boron atom that uses UHF method
> and cc-pVDZ basis set, I found the huge energy difference about 0.242
> A.U. (The final energy of molpro is -24.28797518 A.U. and the
> reference energy is -24.529962 A.U. which is obtained from EMSL Basis
> Set Library). I think there  should not  be the huge difference. I am
> not sure that I don't specify the vital keyword for the input file.
> Could you give a me help?  Thank you a lot.
>
> Another marvel thing is that the SCF energies are increasing during
> the iteration.
>
> ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.
>        DIPOLE MOMENTS         DIIS
>    1       .000D+00       .000D+00       -24.51407672     15.097562
> .000000    .000000    .000000    0
>    2       .186D+00       .000D+00       -24.27447969     14.737067
> .000000    .000000    .000000    0
>    3       .118D+00       .000D+00       -24.28774231     15.335858
> .000000    .000000    .000000    0
>    4       .133D-01       .207D-02       -24.28795397     15.387808
> .000000    .000000    .000000    1
>    5       .574D-02       .588D-03       -24.28797323     15.396201
> .000000    .000000    .000000    2
>    6       .189D-02       .145D-03       -24.28797484     15.396684
> .000000    .000000    .000000    3
>    7       .326D-03       .412D-04       -24.28797512     15.397053
> .000000    .000000    .000000    4
>    8       .124D-03       .175D-04       -24.28797517     15.397127
> .000000    .000000    .000000    5
>    9       .535D-05       .202D-05       -24.28797518     15.397131
> .000000    .000000    .000000    6
>   10       .176D-06       .000D+00       -24.28797518     15.397131
> .000000    .000000    .000000    0
>
>
>
> Best Wishes,
> Ching-Liang Huang
>
> ***,B-atom
> memory,1000,m
> print,orbitals
> basis=cc-pvdz
> geometry={
>  B
> }
> uhf
> GTHRESH,ENERGY=1.d-9
>
> -- 
> ================================
> Institute of Atomic and Molecular Sciences
> Research Assistant
> Huang, Ching-Liang 黃景亮
> Office +886-2-23668271
> http://www.iams.sinica.edu.tw/
> ================================
> <mp.out>

--
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