Overview ======== ``ccinput`` is an application to generate input files for computational chemistry software. Example usage: .. code-block:: console $ 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: .. code-block:: python >>> 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 :doc:`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 =============================== ============ =========== =========== =========== ========== .. [1] Single-point energy calculation, geometrical optimisation, frequency calculation .. [2] Transition state optimisation, constrained optimisation .. [3] Requires the `xtb package `__; the supported methods are GFN2-xTB, GFN1-xTB, GFN0-xTB and GFN-FF .. [4] Used by default .. [5] Only MP2