I am trying to calculate a TS using a guess from fsm. The exact hessian is calculated with freq and scratch file save. Then I examined the normal modes which seemed the second mode is more relevant to the TS I am trying to compute. This is my input sections:
$rem
JOBTYPE sp
xc_grid = 3
geom_opt_driver optimize
SYM_IGNORE TRUE
SYMmetry FALSE
unrestricted true
BASIS = def2-svp
METHOD = WB97X-D
SCF_GUESS_MIX = 5
SCF_CONVERGENCE = 7
MEM_TOTAL = 50000
MAX_SCF_CYCLES 250
SCF_ALGORITHM diis_gdm
$end
@@@
$molecule
read
$end
$rem
JOBTYPE ts
xc_grid = 3
geom_opt_driver optimize
SYM_IGNORE TRUE
SYMmetry FALSE
unrestricted true
BASIS = def2-svp
METHOD = WB97X-D
SCF_GUESS = read
SCF_CONVERGENCE = 7
MEM_TOTAL = 50000
GEOM_OPT_MAX_CYCLES = 1500
GEOM_OPT_DMAX = 30
MAX_SCF_CYCLES 250
SCF_ALGORITHM diis
GEOM_opt_hessian = read
GEOM_OPT_MODE = 2
$end
$geom_opt
STEP_SEARCH_ALGORITHM = EFA
$end
But this is the error message:
Transition state search - taking P-RFO step
Q-Chem fatal error occurred in module progman/main.C, line 179:
Problem running Q-Chem: mode != 0
Please submit a crash report at Q-Chem Crash Reporter
Is it not allowing me to do a mode selection for hessian with imaginary frequency or is there something you guys know I should do?