[molpro-user] puzzling XeF2 result

[Hoffman, Gerald]

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 -45.33 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,16,1,0;}


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>


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