Molcas news #5

************* MOLCAS News ****************

Dear Molcas users,
we recieved the following message from Professor Dolg today. Updates of 5.0 (and 5.2) was done during the day and patches will be available shortly.

Thank you!

Roland Lindh, Roland.Lindh@teokem.lu.se

MESSAGE FROM PROF. DOLG:

Dear GAUSSIAN, MOLCAS and PNNL program developers,

Dr. Laura Gagliardi recently pointed out to us a bug in the s and p contraction coefficients of the valence basis sets for the "Stuttgart" relativistic Ba small-core pseudopotential:

For s and p only the first THREE Gaussian functions should be contracted, the fourth function should remain uncontracted. (This is the contraction proposed in the original paper of Kaupp, Schleyer, Stoll, Preuss, JCP 94, 1360, 1991; please note that the recommended values for the coefficients differ from this work, cf. below !).

> Please delete the fourth contraction coefficient for s > and for p in your datafiles and leave the fourth function > uncontracted ! Everything else should be okay.

I'm sorry about this error and any problems it caused. According to our records it has been put in the MOLPRO library in March 1994 and was eliminated after December 1997.

The correct basis set (and potential) is given below for completeness.

Best regards, Michael Dolg

affected entries in your databases (to the best of my knowledge): GAUSSIAN: SDD valence basis sets for Ba PNNL: Stuttgart RSC 1997 ECP valence basis set for Ba MOLCAS: ?

The correct pseudopotential and valence basis set from the Stuttgart www page
(http://www.theochem.uni-stuttgart.de):

Ba ECP ECP46MWB : 46 4 0 29
Q=10., MEFIT, HF, Ref 13.

1 2 1.000000 0.000000
2 2 9.526986 427.845816 2 4.487510 204.417530
2 2 8.315930 293.605864 2 4.292217 294.193316
2 2 5.916108 112.550402 2 2.874842 181.782621
1 2 3.589465 -33.473174 Ba s ECP46MWB : 6 1 1.3
(6s6p5d1f)/[4s4p2d]-Basissatz fuer PP. von Ref 13.
2.396190 2.243305 0.717402 0.278446 0.043188 0.019798
  • 5.928895 6.646934 -0.551437 Ba p ECP46MWB : 6 1 1.3
    (6s6p5d1f)/[4s4p2d]-Basissatz fuer PP. von Ref 13.
    2.926742 2.520718 0.524095 0.203428 0.047996 0.020095
    0.763359 -1.022014 0.649836
    Ba d ECP46MWB : 5 2 1.3 4.5
    (6s6p5d1f)/[4s4p2d]-Basissatz fuer PP. von Ref 13. 0.966315 0.893828 0.273195 0.103891 0.035578
  • 0.908938 0.947240 0.322057 0.473260 0.365977
    Ba f ECP46MWB : 1 0
    (6s6p5d1f)/[4s4p2d]-Basissatz fuer PP. von Ref 13. 0.697000

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