§ Agri4Safe/BioTrop, Instituto de Investigação Cientı́fica Tropical (IICT), Polo Mendes Ferrão − Pavilhão de Agro-Indústrias e Agronomia Tropical, Tapada da Ajuda, 1349-017 Lisboa, Portugal *(I.L.) ...

Two solvation models are available in NWChem: COSMO and SMD. Since some of the COSMO parameters are used for SMD, we suggest to read the COSMO section before the SMD one. COSMO is the continuum ...