ccinput
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cyllab
Computational Chemistry Input Generator
**Describe the bug** When the functional for DFT is not recognized, basis set is not parsed at all? This doesn't happen with a random words instead of functionals. I was...
**Describe the bug** The use of LANL2DZ with heavy atoms (like `-cbs "Au=LANL2DZ"`) adds a request for the ECP `LANL2DZECP`, which doesn't exist. **To Reproduce** Use the command `ccinput orca...
**Description of the desired feature** TD-DFT calculations can be used to calculate UV-Vis spectra. This feature is supported in Gaussian, but not in ORCA. **Relevant documentation or examples** Refer to...
**Description of the desired feature** Intrinsic reaction coordinate (IRC) calculations generate the reaction pathway starting from the transition state. These calculations can be performed with most QM packages (such as...
**Is your improvement related to a problem? Please describe.** Some types of calculations can be combined in the same input file. For example, while it is possible to perform a...