Hello!
I want to calculate emission energy (S1 to S0) of solute using TDDFT and ptSS-PCM formalism. Unfortunately I’m not sure, how to properly set up input file (especially NonEquilibrium parameter). I will be very thankful, if someone could check my input file. (Q-Chem version: 6.2)
$molecule
0 1
O 1.948601 -0.992741 -2.212246
N 0.047222 0.685455 3.528473
C 0.672701 -1.365044 -1.690472
O 2.908538 0.814705 -3.195683
C 1.865805 0.272360 -2.828856
C 0.502767 0.619596 -2.925794
C 0.143880 1.722031 -3.535621
H 0.432272 2.519646 -3.983004
C 1.517784 1.747256 -3.555749
H 2.020635 2.587053 -4.018013
C 2.297828 0.712314 -2.999881
H 3.374975 0.758575 -3.047994
C 1.663236 -0.376167 -2.390350
H 2.251549 -1.167658 -1.945103
C 0.293052 -0.410063 -2.361935
C 0.443800 -2.840384 -1.931812
H 0.528180 -3.039998 -2.997500
H 0.547511 -3.146297 -1.606801
H 1.981503 1.270084 4.108822
H 0.660263 1.945917 5.061787
H 0.976779 2.569788 3.441155
C 0.489457 -1.336070 0.563058
C 0.664615 -0.832603 1.809746
H 1.489826 -1.176100 2.409426
C 0.235368 0.155348 2.322309
C 1.332714 0.548035 1.507530
H 2.043469 1.270229 1.871530
C 1.500678 0.015832 0.263438
H 2.350689 0.306265 -0.329815
C 0.584900 -0.924395 -0.256017
C 1.089378 0.296717 4.354749
H 2.024146 0.473052 3.827728
H 1.084145 0.892083 5.258200
H 1.024884 -0.754585 4.628686
C 0.972999 1.675581 4.061916
H 1.183916 -3.434124 -1.397836
H 1.196260 -2.061697 0.191928
$end
$rem
jobtype sp
method cam-b3lyp
dft_d d3_bj
basis def2-TZVPP
cis_n_roots 3
cis_singlets true
cis_triplets false
cis_moments true
cis_relaxed_density true
rpa 2
PRINT_GENERAL_BASIS true
SCF_CONVERGENCE 8
MAX_SCF_CYCLES 300
scf_final_print true
MEM_STATIC 4000
MEM_TOTAL 40000
XC_GRID 3
SOLVENT_METHOD PCM
$end
$pcm
StateSpecific Perturb
NonEquilibrium False
Eqstate 1
rf_ptss_save true
$end
$solvent
SolventName acetonitrile
$end
@@@
$molecule
read
$end
$rem
jobtype sp
method cam-b3lyp
dft_d d3_bj
basis def2-TZVPP
PRINT_GENERAL_BASIS true
SCF_CONVERGENCE 8
MAX_SCF_CYCLES 300
scf_final_print true
MEM_STATIC 4000
MEM_TOTAL 40000
XC_GRID 3
SOLVENT_METHOD PCM
$end
$pcm
rf_ptss_read true
$end
$solvent
SolventName acetonitrile
$end