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input.ceon
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&qmmm
!***** Geometry Optimization
maxcyc=0, ! Number of cycles for geometry optimization [0]
ntpr=1, ! Print results every ntpr cycles [1]
grms_tol=1.0d-2, ! Tolerance in eV/A (derivatives) [1.0d-2]
!***** Ground-State and Output Parameters
qm_theory='AM1', ! Integral type, check Amber's SQM for more options [AM1]
scfconv=1.0d-8, ! Ground-state SCF convergence criteria, eV [1.0d-6]
verbosity=1, ! QM/MM output verbosity (0-minimum, 5-maximum)
! [1 for dynamics and optimization, 5 for others]
printdipole=2, ! (0) Unrelaxed transitions, (1) Unrelaxed transitions plus
! total molecular, or (2) Unrelaxed/relaxed transitions plus
! total molecular [1 for dynamics, 2 for optimization and single-point]
printbondorders=0, ! (0) No or (1) Yes [0]
! *** UNDER DEVELOPMENT, DO NOT USE ***
density_predict=0, ! (0) None, (1) Reversible MD,
! or (2) XL-BOMD [0] *** ALL ARE UNDER DEVELOPMENT, DO NOT USE ***
itrmax=300, ! Max SCF iterations for ground state
! (negative to ignore convergence) [300]
!***** Excited-State Parameters
exst_method=1, ! CIS (1) or RPA (2) [1]
dav_guess=1, ! Restart Davidson from (0) Scratch, (1) Previous,
! or (2) XL-BOMD [1] *** (2) IS UNDER DEVELOPMENT, DO NOT USE ***
ftol0=1.0d-7, ! Acceptance tolerance (|emin-eold|) [1.0d-5]
ftol1=1.0d-8, ! Acceptance tolerance for residual norm [1.0d-5]
! *** UNDER DEVELOPMENT, DO NOT USE ***
dav_maxcyc=200, ! Max cycles for Davidson diagonalization
! (negative to ignore convergence) [100]
printcharges=0, ! Print (1) or do not print (0) Mulliken charges of QM atoms [0]
calcxdens=.false., ! Print (.true.) or do not print (.false.)
! excited-to-excited transition dipole moments [.false.]
!***** Solvent Models and External Electric Fields
solvent_model=0, ! (0) None, (1) Linear response, (2) Vertical excitation,
! or (3) State-specific [0]
potential_type=1, ! (1) COSMO or (2) Onsager [1]
onsager_radius=2, ! Onsager radius, A (system dependent) [2]
ceps=10, ! Dielectric constant, unitless [10]
linmixparam=1, ! Linear mixing parameter for vertical excitation
! or state-specific SCF calculation [1]
cosmo_scf_ftol=1.0d-5, ! Vertical excitation or state-specific
! SCF tolerance, eV [1.0d-5]
doZ=.false., ! Use relaxed (.true.) or unrelaxed (.false) density for
! vertical excitation or state-specific COSMO or Onsager [.false.]
index_of_refraction=100, ! Dielectric constant for linear response
! solvent in excited-state, unitless [100] *** UNDER DEVELOPMENT, DO NOT USE ***
EF=0, ! (0) None or (1) Electric field in ground- and excited-state [0]
Ex=0, ! Electric field vector X, eV/A [0]
Ey=0, ! Electric field vector Y, eV/A [0]
Ez=0, ! Electric field vector Z, eV/A [0]
&endqmmm
&moldyn
!***** General Parameters
natoms=12, ! Number of atoms
! (must be equal to number of atoms in system)
rnd_seed=19345, ! Seed for the random number generator
bo_dynamics_flag=0, ! (0) Non-BO or (1) BO [1]
exc_state_init=6, ! Initial excited state (0 - ground state) [0]
n_exc_states_propagate=8, ! Number of excited states [0]
!***** Dynamics Parameters
time_init=0.0, ! Initial time, fs [0.0]
time_step=0.1, ! Time step, fs [0.1]
n_class_steps=10000, ! Number of classical steps [1]
n_quant_steps=4, ! Number of quantum steps for each classical step [4]
moldyn_deriv_flag=1, ! (0) None, (1) Analytical, or (2) Numerical [1]
num_deriv_step=1.0d-3, ! Displacement for numerical derivatives, A [1.0d-3]
rk_tolerance=1.0d-7, ! Tolerance for the Runge-Kutta propagator [1.0d-7]
!***** Non-Adiabatic Parameters
decoher_type=2, ! Type of decoherence: Reinitialize (0) Never,
! (1) At successful hops, (2) At successful plus frustrated hops...
! (3) Persico/Granucci, or (4) Truhlar [2]
! *** (3) AND (4) ARE UNDER DEVELOPMENT, DO NOT USE ***
decoher_e0=0.0, ! Decoherence parameter E0, Hartrees [0.1]
! (only for decoher_type = 3 or 4) *** UNDER DEVELOPMENT, DO NOT USE ***
decoher_c=0.0, ! Decoherence parameter C, unitless [0.1]
! (only for decoher_type = 3 or 4) *** UNDER DEVELOPMENT, DO NOT USE ***
dotrivial=1, ! Do unavoided (trivial) crossing routine (1) or not (0) [1]
quant_step_reduction_factor=2.5d-2, ! Quantum step reduction factor [2.5d-2]
!***** Thermostat Parameters
therm_type=1, ! Thermostat type: (0) Newtonian, (1) Langevin,
! or (2) Berendsen [1] *** (2) IS UNDER DEVELOPMENT, DO NOT USE ***
therm_temperature=300, ! Thermostat temperature, K [300]
therm_friction=20, ! Thermostat friction coefficient, 1/ps [20]
berendsen_relax_const=0.4, ! Bath relaxation constant for Berendsen
! thermostat, ps [0.4] *** UNDER DEVELOPMENT, DO NOT USE ***
heating=0, ! Equilibrated (0) or heating (1) [0]
! *** UNDER DEVELOPMENT, DO NOT USE ***
heating_steps_per_degree=100, ! Number of steps per degree
! during heating [100] *** UNDER DEVELOPMENT, DO NOT USE ***
!***** Output & Log Parameters
verbosity=2, ! NEXMD output verbosity (0-minimum, 3-maximum)
! [2 for dynamics, 3 for optimization and single-point]
out_data_steps=1, ! Number of steps to write data [1]
out_coords_steps=10, ! Number of steps to write the restart file [10]
out_data_cube=0, ! Write (1) or do not write (0) view files to generate cubes [0]
out_count_init=0, ! Initial count for view files [0]
&endmoldyn
&coord
6 -7.9798271101 0.6776918081 -0.0532285388
6 -7.0849928010 1.7602597759 0.0294961792
6 -5.7058415294 1.5490364812 0.0312760931
6 -5.2231419594 0.2195333448 -0.0446043010
6 -6.1050960756 -0.8685564920 0.0220869421
6 -7.5344099241 -0.6444487634 0.0248126135
1 -9.0268081830 0.8587716724 -0.0794794940
1 -7.4774606514 2.7566353436 0.1635393862
1 -5.0939335779 2.4479885163 0.1481876938
1 -4.1292016456 0.0999373674 -0.1580811639
1 -5.6916991654 -1.8878557992 0.1151090966
1 -8.2838388636 -1.4313798704 0.1051927200
&endcoord
&veloc
3.3718248255 -5.6032885851 -1.1970845430
2.5106648755 2.0978837936 -1.0696411897
-5.9135180273 -3.7505826950 1.1689299883
7.7194332369 4.8702351843 0.6576546539
-7.1851218597 -2.0113572464 -0.6329683366
-1.7276579899 0.3919019235 -0.0257452789
-17.0279163131 9.9875659542 5.3513734186
-4.7222747943 18.9640275032 11.9601977632
10.9539809532 17.0164104392 -9.7113209726
25.7548696749 2.2116651958 -0.5444198125
-16.5303708308 -2.3313274630 -3.2147489925
16.2776787026 2.2582071549 9.3572624705
&endveloc
&coeff
0.00 0.00
0.00 0.00
0.00 0.00
0.00 0.00
0.00 0.00
1.00 0.00
0.00 0.00
0.00 0.00
&endcoeff