URPSA/exampleInput.txt at ready · WMCSameeraGroup/URPSA · GitHub

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<<<<<<< HEAD:exampleInput.txt
# This is a comment
[project]
project_name = test48927
input_file_name = Test

[controls]
# set this as false for now
update_with_optimized_coordinates = True
step_size = 0.1
step_count = 40
stop_distance_factor = 0.4
stress_release = -1:50:57


# Total_random or statistically_even or False
spherical_placement = statistically_even

# add COM constraints = True
ADD_COM_CONST = False
dynamic_fragment_replacement = True

[gaussian]
number_of_cores = 8
memory = 8GB
#method = #N b3lyp/3-21g opt=AddGIC  nosymm
method =#N opt(maxcycle=600,AddGIC) PM6 scf(maxcyc=600,xqc) nosymm
#method =#N opt(maxcycle=100,AddGIC) HF/3-21g* scf(maxcyc=120,xqc) nosymm
# use dft


[molecules]
charge = 0
multiplicity = 2
number_of_molecules = 2

0 = C -0.69272980 -0.81618654 0.00000000\
H -0.33605696 -0.31178835 0.87365150\
H -0.33605696 -0.31178835 -0.87365150\
H -1.76272980 -0.81617336 0.00000000\
O -0.21607949 -2.16440926 0.00000000\
H -0.53442410 -2.61684869 0.78457331

# add \ to the end of a line if the next line continues
1 = O -0.21607949 -2.16440926 0.00000000\
H -0.53442410 -2.61684869 0.7845733

[Additional]
# use /- instead of = sign when using inside values

constraints = XCm1 (Inactive) /- XCntr(1-6) \
YCm1 (Inactive) /- YCntr(1-6) \
ZCm1 (Inactive) /- ZCntr(1-6)\
XCm2 (Inactive)  /- XCntr(7)\
YCm2 (Inactive)  /- YCntr(7) \
ZCm2 (Inactive) /- ZCntr(7)\
F1F2(FREEZE) /- sqrt[(XCm1-XCm2)^2+(YCm1-YCm2)^2+(ZCm1-ZCm2)^2]*0.529177