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You are here: Calculated > Energy > Correlation > Full vs Frozen core energies

Energy differences between frozen core and all electrons correlated.
MP2, MP3, MP4, B2PLYP, CCSD, and CCSD(T)

For H2S (Hydrogen sulfide)

Energies in Hartree
Methods with standard basis sets
3-21G 6-31G* 6-31+G** 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z cc-pV(Q+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL                         -0.054818 -0.101146 -0.125793 -0.104175 -0.212126 -0.330773 -0.387225 -0.331218 -0.042165    
MP3=FULL   -0.009592 -0.012771     -0.027666 -0.006581 -0.034637         -0.052874 -0.099206 -0.124613 -0.102255 -0.211831 -0.330042 -0.386701 -0.330481   -0.007730 -0.037708
MP4=FULL -0.004740 -0.009687   -0.120027     -0.006702 -0.035381   -0.007920 -0.038498   -0.053177 -0.100494 -0.126247 -0.103580 -0.212266 -0.332022 -0.389350 -0.332454   -0.007920 -0.038498
B2PLYP=FULL                         -0.016115 -0.029696 -0.036750 -0.030556 -0.060642 -0.094504 -0.110259 -0.094637      
Quadratic configuration interaction QCISD(T)=FULL   -0.009677 -0.011042       -0.006693 -0.035311   -0.007898 -0.038411   -0.053124 -0.100292 -0.125980   -0.212194 -0.331659 -0.388850 -0.332088   -0.007898 -0.038411
QCISD(TQ)=FULL   -0.009655 -0.011016       -0.006668 -0.035191 -0.059122 -0.007854 -0.038282                        
Coupled Cluster CCSD=FULL   -0.009443     -0.018305 -0.027571 -0.006478 -0.034505 -0.058111 -0.008029 -0.037570 -0.058919 -0.052570 -0.098961 -0.124346 -0.101988 -0.211280 -0.329123 -0.385624 -0.329525   -0.007638 -0.037569
CCSD(T)=FULL   -0.009677       -0.028086 -0.006691 -0.035294 -0.059269 -0.007890 -0.038392 -0.060100 -0.053120 -0.100269 -0.125951 -0.103340 -0.212189 -0.331646 -0.388835 -0.332078   -0.007890 -0.038392
3-21G 6-31G* 6-31+G** 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z cc-pV(Q+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ