I tried to optimize the first excited singlet state in PCM by using NoneqGrad keyword, But NoneqGrad keyword is not working.
Input as follows:
$molecule
read opt-S0.txt
$end
$rem
jobtype opt
METHOD wB97X-D
BASIS 6-31+G(d,p)
CIS_STATE_DERIV 1
CIS_N_ROOTS 3
CIS_SINGLETS TRUE
CIS_TRIPLETS FALSE
STATE_FOLLOW TRUE
max_scf_cycles 200
SCF_CONVERGENCE 8
THRESH 12
INCDFT FALSE
mem_static 4000
MEM_TOTAL 32000
MOLDEN_FORMAT TRUE
solvent_method pcm
$end
!$pcm
!NONEQUILIBRIUM TRUE
!$end
$pcm
NonEquilibrium
NoneqGrad TRUE
$end
$solvent
Dielectric 8.93
OpticalDielectric 2.03
$end
But ,I received a error message in output as :
Checking the input file for inconsistencies…
An unrecognized keyword “NoneqGrad” was found in the $pcm input section
The Q-Chem input file has failed to pass inspection
I couldn’t figure out then how to use this keyword …
Thanks in advance!