Tags » Gaussian

Partial optimization in Gaussian09

There are several ways to do partial optimization (freeze coordinates) in Gaussian.


Bayesian Optimization part 1: Gaussians and Gaussian Process

SigOpt, công ty làm về Bayesian Optimization  mà có lần mình làm chung vài thứ linh tinh, có hẳn một booth trong KDD năm nay. Nói như Nando de Freitas: “ 875 more words


Quick note on WFN(X) files and MP2 calculations #G09 #CompChem

A few weeks back we wrote about using WFN(X) files with MultiWFN in order to find σ-holes in halogen atoms by calculating the maximum potential on a given surface. 172 more words

Computational Chemistry

MTH LA EXP01 2-D Linear transformations with matrices

TOPICS / SKILLS:  2-D geometries, 2×2 matrix transformations, reflections, rotations, shear, dilation.

SUMMARY:  We are familiar with a number of geometric transformations, take some time to work out what 2×2 matrices can be used to effect the same transformations linearly. 127 more words


Normal Coordinate in Gaussian

To get the normal coordinates of a given molecule a frequency calculation is needed. 351 more words

Kimia Komputasi

Signal Theory: First Project

This is my very first paper in my graduate study.


Having deep understanding in concepts of probability theory and
signal processing is necessary to perceive comprehensive… 77 more words



random.h is a header only random number generation library for games, image processing and procedural content generation.

A few years back I wrote some handy floating point random number generation routines for a raytracer.  342 more words