Tristate MECP optimization
S0/S1/S2 tristate MECP optimization with GFN0-xTB
CREST 3.0
S0/S1/S2 tristate MECP optimization with GFN0-xTB
An extension of the minimum energy crossing point optimization. The tristate MECP of uracil, calculated with a specialized implementation of GFN0-xTB, was presented in the publication J. Phys. Chem. B 2024, 128, 13, 3145–3156.
crest --input input.toml
12
O 2.31950 0.85423 -0.01010
C 1.23973 0.27519 -0.00872
C 1.16985 -1.20027 -0.01591
C -0.03006 -1.78533 -0.00161
N -1.17425 -1.03842 0.01329
C -1.18624 0.33110 0.01012
O -2.23220 0.97104 0.01628
N 0.04104 0.93178 -0.00006
H 2.10218 -1.74785 -0.03031
H -0.14959 -2.86395 -0.00295
H -2.08401 -1.48575 0.02387
H 0.06135 1.93866 0.00277
#This is a CREST input file
input = 'struc.xyz'
runtype='ancopt'
threads = 9
#calculation data
[calculation]
type = -1 # specify energy & gradient from[calculation.level] to be used
eprint = true
elog="energies.log"
maxcycle = 1000
#calculation level
[[calculation.level]]
method = "gfn0*"
uhf = 0
chrg = 0
dir = 's0'
config = [2,0]
print = true
etemp = 1500.0
[[calculation.level]]
method = "gfn0*"
uhf = 0
chrg = 0
dir = 's1'
config = [1,1,0,0]
print = true
etemp = 1500.0
[[calculation.level]]
method = "gfn0*"
uhf = 0
chrg = 0
dir = 's2'
config = [1,2,1,0]
print = true
etemp = 1500.0
[[calculation.constraints]]
gapdiff2 = [10.0, 0.005, 0.25] #bias parameter to minimize the gap
