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

[Ching-Liang Huang]

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 üS¾°ÁÁ
Office +886-2-23668271
http://www.iams.sinica.edu.tw/
================================
-------------- next part --------------
A non-text attachment was scrubbed...
Name: mp.out
Type: application/octet-stream
Size: 11458 bytes
Desc: not available
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20080215/2cae7d73/attachment.obj>