Spin Orbital EOM-CCSD

IP-EOM-CCSD: IP with EOM-CCSD.

IP-EOM-CCSD*: Stanton type triples correction, only theionized state is corrected.

IP-EOM-CCSD-TA*: Mathew-Stanton type triples correction, both ground and ionized state is corrected

EA-EOM-CCSD: EA with EOM-CCSD.

EA-EOM-CCSD*: Stanton type triples correction, only electron attached state is corrected.

EA-EOM-CCSD-TA*: Mathew-Stanton type triples correction, both ground and electron attached state is corrected

EE-EOM-CCSD: EE with EOM-CCSD

CIS: EE with CIS

! IP-EOM-CCSD aug-cc-pVDZ SPINORBITAL Bohr

%cc

NRoots 1

cc_convergence 1e-7

end

*xyz 0 1

O 0.000000000000 -0.143225816552 0.000000000000

H 1.638036840407 1.136548822547 -0.000000000000

H -1.638036840407 1.136548822547 -0.000000000000

The output is

Root: 1 IP value: 0.4359 a.u. 11.860471 eV

Dominant Transition

9 --> 0.93

It shows that the first IP value of water