DOI: 10.5281/zenodo.13904163
title: Data associated with the study titled "Tailored anharmonic potential energy surfaces for infrared signatures"

description: This repository contains the files for the computational study on "Tailored anharmonic potential energy surfaces for infrared signatures". The repository is organised into different folders as described below: 

================================================================catechol ================================================================

=============1_opt: This folder contains the optimized xyz structure of catechol (B2PLYP-D3/aug-cc-pVTZ) =============

=============2_pes: This folder contains all calculated potential energy surfaces (PES) and dipole moment surfaces (DMS) of catechol for the applied high-level (hl - B2PLYP), low-level (ll - r2SCAN-3c), and multilevel (ml) for all applied underlying coordinate types (FALCON and normal modes). The PES and DMS are provided in the MidasCPP sum-over-product format with the ending ".mop". The respective applied coordinates can be found in the subdirectory declared with "mol" and are given in the respective "Molecule.mmol" file format of MidasCpp. Folder declaration with e.g. "2mode, 6mode" etc. refer to a number of coordinates the PES is generated on. "2mc, 3mc" etc. refers to the respective mode-coupling level.  

/fc: refers to FALCON generated coordinates.

/fc/full: refers to PES and DMS in the hl, ll, ml for the vibrational space with 36 FALCON coordinates. 

/fc/red: refers to PES and DMS in the hl, ll and ml for the reduced vibrational spaces of 2-mode, 6-mode and 12-modes generated with the FALCON growing scheme. 

/nc: refers to PES and DMS in the hl, ll, ml on normal modes of catechol. ============= 

===============================================================uracil===============================================================

=============1_opt: This folder contains the optimized xyz structure of uracil (B2PLYP-D3/aug-cc-pVTZ)=============

=============2_pes: This folder contains all calculated potential energy surfaces (PES) and dipole moment surfaces (DMS) of catechol for the applied high-level (hl - B2PLYP), low-level (ll - r2SCAN-3c), and multilevel (ml) for all applied underlying coordinate types (FALCON and normal modes). The PES and DMS are provided in the MidasCPP sum-over-product format with the ending ".mop". The respective applied coordinates can be found in the subdirectory declared with "mol" and are given in the respective "Molecule.mmol" file format of MidasCpp. Folder declaration with e.g. "2mode, 6mode" etc. refer to a number of coordinates the PES is generated on. "2mc, 3mc" etc. refers to the respective mode-coupling level.

/fc: refers to PES and DMS generated of created vibrational subspaces with the FALCON growing scheme.

/nc/full: refers to PES and DMS in the HL, LL and ML with all normal coordinates.

/nc/red/: refers to PES and DMS in the HL and LL for a selected number of normal coordinates.=============

 

==============================================================falcon==============================================================

Input and output files of the generation of the underlying FALCON coordinates of Figure 2 in the manuscript.