return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
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 GaAs (Gallium arsenide)


Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2=FULL -0.004614 -0.006444 -0.020606 -0.024368 -0.061296 -0.061296 -0.062093 -0.796501 -0.796501 -0.183909 -0.241706 -0.016807 -0.099437 -0.150274 -0.019634 -0.104458 -0.153329
MP3=FULL         -0.059202   -0.059984       -0.188739 -0.014628 -0.082125        
MP4=FULL   -0.006249     -0.063102       -0.766226     -0.016694 -0.099129   -0.019565 -0.103934  
B2PLYP=FULL -0.001796 -0.001997 -0.006559 -0.007607 -0.020582 -0.020582 -0.020820 -0.241810 -0.241810 -0.060419 -0.073211 -0.005440 -0.030708   -0.006320 -0.032183  
Quadratic configuration interaction QCISD(TQ)=FULL         -0.061905   -0.062708         -0.015744 -0.095502 -0.135768 -0.018399 -0.100062 -0.138308
Coupled Cluster CCSD=FULL         -0.060130           -0.207003 -0.015143 -0.087734 -0.130439 -0.017725 -0.092123 -0.132964
CCSD(T)=FULL         -0.062424           -0.211779 -0.016132 -0.091894 -0.135244 -0.018866 -0.096357 -0.137809
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ