Efficient method for the generation and display of electrostatic potential surfaces from ab-initio wavefunctions

The computation of the potential energy

The computation of the potential energy surface for H2 + OH → H2O + H using ab initio and density functional theory methods

✍ Branko S. Jursic 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 137 KB 👁 2 views

The reaction energy profile for H q OH ¬ H q H O was computed 2 2 using HF, MP2, MP4, QCISD, G1, G2, and G2MP2 ab initio methods. In addition, the Ž . B3LYP, B3P86, B3PW91, BLYP, BP291, and SVWN density functional theory DFT methods were also used. All the ab initio methods, with the exception of th