2
$\begingroup$

I have calculated all the roots for a specific symmetry and I need to calculate the CASPT2 energy for all the roots. For example: here I have 4 roots and I need to calculate the CASPT2 energy for all 4 roots. However If I only use the CASPT2 keyword, only the energy for first root wil be calculated. How can I calculate the energy for all of the roots?

Natural orbitals and occupation numbers for root  1
    sym 1:   0.999414   2.000000
    sym 2:   2.000000
    sym 3:   2.000000
    sym 4:   1.000587   2.000000
    Natural orbitals and occupation numbers for root  2
    sym 1:   1.501037   1.504109
    sym 2:   2.000000
    sym 3:   2.000000
    sym 4:   1.496113   1.498741
    Natural orbitals and occupation numbers for root  3
    sym 1:   2.000000   1.999999
    sym 2:   0.999213
    sym 3:   1.000789
    sym 4:   2.000000   1.999999
    Natural orbitals and occupation numbers for root  4
    sym 1:   2.000000   1.011097
    sym 2:   1.999999
    sym 3:   2.000000
    sym 4:   2.000000   0.988905
$\endgroup$
1

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Browse other questions tagged or ask your own question.