[molpro-user] puzzling XeF2 result (corrected)

[Hoffman, Gerald]

I made an embarrassing mistake in my previous post, which has been corrected below.  However, I'm still getting the wrong energy:

Using the input file below, I attempted an SCF calculation on the XeF2 molecule using the Stuttgart ECP and basis set for Xe and the Aug-cc-pVQZ basis set for F.  I obtained a total energy of -58.43 Hartrees.  This is clearly wrong.  Each of the fluorines by itself ought to have an energy of -99. Hartrees, and in previous versions of Molpro, the energy of this molecule is around -214. Hartrees.  The calculation of XeF gives a reasonable value (-115. Hartrees).

Help would be appreciated.

Input file:

***,XeF2
memory,50,M

angstrom

geometry={
Xe    0.0000    0.0000    0.0000
F1    0.0000    0.0000   -1.99
F2    0.0000    0.0000    1.99
}

basis={
!
! Xenon ecp
!
ecp,Xe,46,5,3;
1;                                                                              ! h
2,1.00,0.00
2;                                                                              ! s-h
2,3.940263,122.76382934;2,2.277264,8.30885115;
2;                                                                              ! p-h
2,3.028373,68.82300437;2,1.394319,3.64674233;
2;                                                                              ! d-h
2,2.122605,23.65207854;2,0.798669,3.25844113;
2;                                                                              ! f-h
2,6.164360,-47.70319876;2,1.542374,-6.54113991;
1;                                                                              ! g-h
2,1.847892,-7.10585060;
2;                                                                              ! so-ecp
2,3.028373,-1.74609113*(2/3);2,1.394319,2.19487257*(2/3);
2;                                                                              ! so-ecp
2,2.122605,-1.04567591*(2/5);2,0.798669,0.27199291*(2/5);
1;                                                                              ! so-ecp
2,6.164360,0.20772207*(2/7);
!
! Xenon basis
!
spdfg,Xe,ecp46mwb_vqz
s,Xe,0.040702,0.019340;c,1.1,1.00;c,2.2,1.00;
p,Xe,0.026108,0.012447;c,1.1,1.00;c,2.2,1.00;
d,Xe,0.089444;c,1.1,1.00;
f,Xe,0.132301;c,1.1,1.00;
!
! Fluorine-basis
!
spdfg,F,avqz
s,2,0.034376;c,1.1,1.00;
p,2,0.026272;c,1.1,1.00;
d,2,0.0828;c,1.1,1.00;
}

cpp,init,1;
Xe,1,0.8345,,,0.97391;

{rhf;wf,26,1,0;}



Gerry Hoffman


Gerald J. Hoffman, Ph. D.

Associate Professor of Chemistry

Edinboro University of Pennsylvania

230 Scotland Road

Edinboro, PA 16444



814-732-2813



ghoffman at edinboro.edu<mailto:ghoffman at edinboro.edu>


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20170725/d83f1c84/attachment-0001.html>