PES [word]

Specifices the used potential energy surface. Central keyword for all calculations!

Possible options are:

• qmdff: One QMDFF (single or polymerized by poly_qmdff) is used.
• de_evb: The simple energy-gap dependent dE-coupling is used, two QMDFFFs are coupled.
• dq_evb: The coordinate-dependent dQ-coupling is used, two QMDFFs are coupled.
• dg_evb: The distributed Gaussian EVB is used, two QMDFFs are coupled.
• treq: The transition-region-corrected (TRC) reaction-path (RP) EVB-QMDFF (TREQ) nethod is used, two QMDFFs are connected along a parameterized reaction path.
• water_spc: The simple point charge (SPC) water model is used.
• orca: A call to the orca QM package is used.
• external: Your own PES routine can be coupled to Caracal, it must be callable as a script or program.
• ana_h3: H+H2 PES by Truhlar and Horowitz is used (https://doi.org/10.1063/1.436019).
• ana_brh2: HBr+H PES by Clary is used (https://doi.org/10.1016/0301-0104(82)87011-0)
• ana_o3: O+O2 PES by Varga and Paukku is used (https://doi.org/10.1063/1.4997169)
• ana_oh3: OH+H2 PES by Schatz and Elgersma is used (https://doi.org/10.1016/0009-2614(80)85193-1)
• ana_h2co: H2CO unimolecular decomposition PES by Wang and Houston is used (https://doi.org/10.1098/rsta.2016.0194)
• ana_clnh3: NH3+Cl PES by Monge-Palacios and Rangel is used (https://doi.org/10.1002/qua.23165)
• ana_ch4h: CH4+H PES by Corchado and Bravo is used (https://doi.org/10.1063/1.3132223)
• ana_nh3oh: NH3+OH PES by Monge-Palacios and Rangel is used (https://doi.org/10.1063/1.4792719)
• ana_ch4oh: CH4+OH PES by Espinosa-Garcia and Corchado is used (https://doi.org/10.1063/1.481148)
• ana_ch4cn: CH4+CN PES by Espinosa-Garcia and Rangel is used (https://doi.org/10.1039/C7CP03499G)
• ana_geh4oh: GeH4+OH PES by Espinosa-Garcia and Rangel is used (https://doi.org/10.1039/C6CP02986H)
• ana_c2h7: C2H6+H PES by Chakraborty and Zhao is used (https://doi.org/10.1063/1.2132276)