SUPPLEMENTARY MATERIAL London dispersion forces by range

SUPPLEMENTARY MATERIAL London dispersion forces by range

SUPPLEMENTARY MATERIAL
London dispersion forces by range separated hybrid density
functional with second order perturbational corrections
(RSH+MP2): the case of rare gas complexes
I. C. Gerber and J. G. Ángyán
Laboratoire de Cristallographie et de Modélisation des Matériaux Minéraux et Biologiques,
UMR 7036, CNRS & Nancy-Université,
B.P. 239, F-54506 Vandœuvre-lès-Nancy, France
(Dated: October 13, 2006)
1
I.
COMPLETE BASIS SET DATA
E dim
System
RHF
E mon
RSH
RHF
∆ESCF
RSH
RHF
RSH
He2
-5.723225
-5.750148
-2.861627
-2.875091
29.2
33.8
Ne2
-257.093482
-256.637282
-128.546788
-128.318684
94.3
85.6
Ar2
-1053.634269
-1052.033352
-526.817349
-526.016821
429.1
290.0
Kr2
-5504.108926
-5500.399771
-2752.054776
-2750.200083
626.7
394.6
TABLE I: RHF and RSH energies at the aug-cc-pV5Z basis set level for the He2 , Ne2 , Ar2 and Kr2
systems in the reference geometry. Dimer and monomer energies are expressed in Hartree unit,
while BSSE-corrected interaction energies are given in µH.
2
dim
Ecorr
X
MP2
CCSD(T)
mon
Ecorr
RSH+MP2
MP2
CCSD(T)
∆Ecorr
RSH+MP2
MP2
CCSD(T)
RSH+MP2
He2
2
-0.053975
-0.067745
-0.000763
-0.026970
-0.033851
-0.000363
-34.7
-43.6
-38.2
3
-0.067290
-0.078888
-0.000799
-0.033623
-0.039416
-0.000377
-43.9
-55.3
-44.9
4
-0.071497
-0.082083
-0.000806
-0.035725
-0.041012
-0.000380
-46.7
-58.5
-46.5
5
-0.073118
-0.083208
-0.000809
-0.036535
-0.041574
-0.000381
-48.3
-60.4
-47.4
6
-0.073814
-0.083626
-0.000811
-0.036882
-0.041782
-0.000381
-49.4
-61.7
-48.0
2
-0.413924
-0.426123
-0.004996
-0.206917
-0.213007
-0.002437
-90.6
-109.0
-122.8
3
-0.545216
-0.558972
-0.005553
-0.272540
-0.279401
-0.002697
-134.9
-169.0
-160.1
4
-0.594672
-0.607635
-0.005626
-0.297259
-0.303719
-0.002726
-154.5
-196.9
-173.5
5
-0.616123
-0.626330
-0.005646
-0.307979
-0.313059
-0.002733
-164.9
-211.4
-180.6
6
-0.625924
-0.634172
-0.005651
-0.312878
-0.316977
-0.002734
-169.3
-217.0
-182.7
2
-0.309381
-0.338077
-0.029309
-0.154380
-0.168771
-0.014366
-620.9
-535.2
-576.7
3
-0.422762
-0.471636
-0.031416
-0.210980
-0.235454
-0.015355
-801.5
-727.8
-705.8
4
-0.465228
-0.517355
-0.031710
-0.232177
-0.258276
-0.015484
-874.4
-803.0
-742.8
5
-0.483498
-0.533063
-0.031924
-0.241293
-0.266111
-0.015581
-911.7
-840.5
-761.7
2
-0.256015
-0.281397
-0.039256
-0.127580
-0.140345
-0.019245
-856.0
-705.8
-765.2
3
-0.353076
-0.395932
-0.042420
-0.175965
-0.197459
-0.020724
-1145.6
-1014.4
-971.6
4
-0.392612
-0.438729
-0.042744
-0.195669
-0.218789
-0.020856
-1273.6
-1150.6
-1032.8
5
-0.411309
-0.453397
-0.042771
-0.204996
-0.226100
-0.020861
-1317.1
-1196.2
-1048.3
Ne2
Ar2
Kr2
TABLE II: Correlation contributions of the MP2, CCSD(T) and RSH+MP2 calculations obtained
for the He2 , Ne2 , Ar2 and Kr2 systems as a function of cardinal number of the aug-cc-pVXZ
dim
basis set in the reference geometry. Correlation energies of the dimer and of the monomer (Ecorr
mon respectively) are given in Hartree unit, while the BSSE-corrected interaction energy
and Ecorr
contributions (∆Ecorr ) are given in µH.
3