Tutorial 1 - Orbitals and Vibrational Frequencies in Lactic Acid
1.1 Building the Lactic Acid molecule
1.2 Creating a PQS input file
1.3 Submitting the PQS job
1.4 Visualizing the PQS job output
Tutorial 2 - VCD spectrum of CHFClBr
2.1 Building CHFClBr
2.2 Creating a PQS input file
2.3 Submitting a PQS job
2.4 Visualizing the PQS job output
Tutorial 3 - Methoxy Substitution in Perfluoroanthracene
3.1 Building Perfluoroanthracene
3.2 Creating a PQS input file
3.3 Submitting a PQS job
3.4 Visualizing the PQS job output
3.5 Building 1-Methoxy-Perfluoroanthracene
3.6 Visualizing the PQS job output
3.7 Building 2- and 9-Methoxy-Perfluoroanthracene and Visualizing the PQS job outputs
3.8 Comparing the NMR Spectra of perfluoroanthracene, 1-, 2-, and 9-methoxy- perfluoroanthracene
4.2 Example 2 - CHFClBr
Tutorial 2 - CHFClBr
Our next example is simple to build. The molecule is CHFClBr, Figure .
CHFClBr
This system is chiral and we are going to calculate and examine its VCD spectrum. This involves both an NMR and a standard Hessian computation enabling both the IR and NMR spectra to be simulated as well.