cyllab/ccinput: Release v1.1.1

ccinput is an application to generate input files for computational chemistry software.

Example usage:

$ ccinput gaussian opt M062X -bs def2tzvp -f ethanol.xyz -n 8 --mem 32G
%chk=calc.chk
%nproc=8
%mem=32000MB
#p opt M062X/Def2TZVP

File created by ccinput

0 1
C   -1.31970000  -0.64380000   0.00000000
H   -0.96310000  -1.65260000   0.00000000
H   -0.96310000  -0.13940000  -0.87370000
H   -2.38970000  -0.64380000   0.00000000
C   -0.80640000   0.08220000   1.25740000
H   -1.16150000   1.09160000   1.25640000
H   -1.16470000  -0.42110000   2.13110000
O    0.62360000   0.07990000   1.25870000
H    0.94410000   0.53240000   2.04240000

ccinput can also be used as python library:

>>> from ccinput.wrapper import gen_input
>>> inp = gen_input(software="orca", type="ts", method="PBEh-3c", in_file="ethanol.xyz", nproc=16, solvent="ethanol", solvation_model="SMD")
*** No solvation radii specified; using default radii ***
>>> print(inp)
!OPTTS PBEh-3c
*xyz 0 1
C   -1.31970000  -0.64380000   0.00000000
H   -0.96310000  -1.65260000   0.00000000
H   -0.96310000  -0.13940000  -0.87370000
H   -2.38970000  -0.64380000   0.00000000
C   -0.80640000   0.08220000   1.25740000
H   -1.16150000   1.09160000   1.25640000
H   -1.16470000  -0.42110000   2.13110000
O    0.62360000   0.07990000   1.25870000
H    0.94410000   0.53240000   2.04240000
*
%pal
nprocs 16
end
%cpcm
smd true
SMDsolvent "ethanol"
end
>>>
 

Install it with:

pip install ccinput