Overview
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
>>>
Supported features
Below is a short summary of the different features that can be requested for the supported packages. Important features (e.g. a whole different calculation type) that are not mentioned can be assumed to not be supported. Minor features (e.g. additional printout) that are not mentioned may or may not be supported; refer to the detailed usage for more information.
Calculation Type |
Gaussian 16 |
ORCA 5 |
Q-Chem |
xtb |
nwchem |
|---|---|---|---|---|---|
Essential calculations 1 |
yes |
yes |
yes |
yes |
yes |
Common calculations 2 |
yes |
yes |
no |
yes |
yes |
Minimum energy path |
n.a. |
yes |
yes |
n.a. |
yes |
NMR prediction |
yes |
yes |
yes |
n.a. |
yes |
TD-DFT |
yes |
no |
no |
n.a. |
no |
Molecular orbital visualisation |
no |
yes |
no |
no |
n.a. |
Level of theory |
Gaussian 16 |
ORCA 5 |
Q-Chem |
xtb |
nwchem |
|---|---|---|---|---|---|
Tight-binding methods |
no |
yes 3 |
n.a. |
yes |
n.a. |
Semi-empirical methods |
yes |
yes |
yes |
n.a. |
n.a. |
Hartree-fock |
yes |
yes |
yes |
n.a. |
yes |
Density Functional Theory |
yes |
yes |
yes |
n.a. |
yes |
Grimme’s “3c” methods |
n.a. |
yes |
no |
n.a. |
n.a. |
Møller-Plesset |
no |
yes |
no |
n.a. |
yes 5 |
Coupled Cluster |
n.a. |
yes |
no |
n.a. |
yes |
Feature |
Gaussian 16 |
ORCA 5 |
Q-Chem |
xtb |
nwchem |
|---|---|---|---|---|---|
Implicit solvation |
yes |
yes |
yes |
yes |
yes |
Choice of solvation radii set |
yes |
yes |
no |
n.a. |
no |
Custom solvation radii |
yes |
yes |
yes |
n.a. |
yes |
Custom basis sets |
yes |
yes |
yes |
n.a. |
yes |
Density fitting |
yes |
yes |
no |
n.a. |
yes |
Custom additional keywords |
yes |
yes |
no |
yes |
yes |
Dispersion corrections |
yes |
yes |
yes |
yes 4 |
yes |
Counter-poise correction |
yes |
no |
no |
yes 4 |
no |