ADC(2) Optimization?

Questions
#1

Hello everyone
I am trying to run an S1 optimization with ADC(2) and was wondering if this is possible with Q-Chem. It doesn’t say too much in the manual about it. We used the following input and an optimization job did run, but with HF-SCF instead of ADC(2).

$rem
JOBTYPE OPT
METHOD adc(2)
BASIS def2-TZVP
MEM_TOTAL 100000
MEM_STATIC 1000
EE_SINGLETS 2
CC_STATE_TO_OPT [1,2]
PCM_PRINT 1
SOLVENT_METHOD pcm
ADC_PROP_ES true
GUI 2
$end

Any thoughts?

#2

ADC(2) does not have analytic forces implemented in Q-Chem, but the calculation should still proceed using numerical forces. For some reason this job does not execute an ADC calculation at all, and I submitted an issue about that. We will post an update here once the issue is resolved.

#3

Forgive me if I’m wrong, but it appears that the issue still persists in version 6.0.1. The input produces the same results as if ‘hf’ had been used instead of ‘adc(2)’.

$molecule
0 1
O
H 1 hc
H 1 hc 2 hoh

hc  =   1.0
hoh = 120.0
$end

$rem
JOBTYPE    opt
METHOD     adc(2)
BASIS      aug-cc-pvdz
SYMMETRY  FALSE
EE_STATES [5]
CC_SYMMETRY FALSE
CC_STATE_TO_OPT [1,1]
$end
#4

Any updates with this?