TPDM is not correctly computed error

Questions
#1

Hello,

I am trying to compute transition dipole moments between the reference state and 5 excited states via EOM-CCSD.

My input is this:
$molecule
0 1
O 1.5304675771 0.0047086397 -0.1712131440
H 1.6228092929 0.7532034776 0.4235089518
H 1.5808204013 -0.7543651505 0.4147399940
O -1.3665495163 0.0034553448 0.0595464697
H -1.9024018186 -0.0127696664 -0.7158686554
H -0.8761959247 0.0091815598 -0.0526773288
$end
$rem
METHOD = eom-ccsd
BASIS = aug-cc-pVTZ
SYMMETRY = false
CVS_EE_SINGLETS = [5]
N_FROZEN_CORE = 4
GUI = 2
CC_TRANS_PROP = 1
CALC_NAC = 2
$end

After the calculation of the excited states, i get this this error while Qchem tries to compute TPDM gradients:

Transferring MO TPDM to AO TPDM
g2_o1o1o1o1 is not found in context!
Q-Chem fatal error occurred in module /scratch/qcdevops/jenkins/workspace/build_qchem_linux_distrib/tags/qc602/qchem/ccman2/qchem/ccman2_main.C, line 26:
TPDM is not correctly computed!
Please submit a crash report at Q-Chem Crash Reporter

How can i solve this?

Thank you in advance

#2

This does look like a bug, I can reproduce it with the current version of Q-Chem (and with a minimal STO-3G basis, which runs much faster). Please contact Q-Chem support.

#3

NAC has not been implemented for CVS-EOM-CCSD states yet, hence the error. As of v6.2.1, NAC can be computed for non-CVS EOM-CCSD methods only.

#4

So, if you just want the transition dipole moment, simply delete CALC_NAC

#5

Thank you very much for all the answers!