'Minimal basis' diaporamas de présentation

Basis Set

Basis Set. Model chemistry: theoretical method and basis set. Goal: select the most accurate calculation that is computationally feasible for a given molecular system. Model Chemistries - three areas of consideration. Basis sets Theoretical methods. Basis set.

3.82k views • 48 slides

Perbandingan Metode

Perbandingan Metode. Pertemuan IV. Momen dipole (Debyes). HF / HF / MP2 / MMFF AM1 PM3 3-21G* 6-311+G** Expt . NH 3 2.04 1.85 1.55 1.75 1.68 1.65 1.47 H 2 O 2.46 1.86 1.74 2.39 2.12 2.08 1.85 P(CH 3 ) 3 2.06 1.52 1.08 1.28 1.44 1.31 1.19

675 views • 37 slides

CS411 Database Systems

522 views • 36 slides

Design Theory for Relational Databases*

Functional Dependencies Decompositions Normal Forms. Design Theory for Relational Databases*. * Adapted from slides given by H. Molina at Stanford. Functional Dependencies.

391 views • 28 slides

Calculation of Dihedral Angle Using different Basises

Calculation of Dihedral Angle Using different Basises. Dihedral angle. The angle created by two intersecting planes. Importance of dihedral angle. Conformation. Molecule of Interest. C 14 H 20 N 2. 1. Change in dihedral angle. Minimal basis HF. 139.95. 6-21 G HF.

301 views • 16 slides

Javier Junquera

Exercises on basis set generation Convergence of the basis set with size. Javier Junquera. Most important reference followed in this lecture. Bulk Si, a semiconductor that crystallizes in the diamond structure. As starting point, we assume the theoretical lattice constant of bulk Si .

300 views • 13 slides