In the following are a set of example calculations to introduce the basic ideas of quantum dynamics calculations and how they are performed using the Quantics program.
The information given is reduced as the examples progress and looking back to earlier examples should give the answer as to how something should be done.
Included is the full workshop manual (Quantics_Exercises_Book.pdf) which gives all of the instructions and information for performing the Exercises.
- 0-Introduction: - Tutorial1.pdf - This contains the slides of the first tutorial talk.
- 1-HO: These are the inputs for Chapter 3: Exercise 1, pages 5-10
- Intro.md - The description of the sections of the ho.inp and ho.op
- ho.inp - The harmonic oscillator input file
- ho.op - The harmonic oscillator operator file
- 2-Tully1: These are the inputs for Chapter 3: Exercise 1, pages 10-13
- tully_scm.inp/op - The Tully simple crossing model input and operator files
- 3-Tully2: These are the inputs for Chapter 3: Exercise 1, page 13
- tully_dac.inp/op - The Tully dual avoided crossing model input and operator files
- 4-Tully3: These are the inputs for Chapter 3: Exercise 1, page 14
- tully_ecwr.inp/op - The Tully extended coupling with reflection model input and operator files
- 5-butatriene: These are the inputs for Chapter 4: Exercise 2, pages 15-19
- Tutorial2.pdf - This is the slides for the second tutorial talk.
- butatriene.inp - The butatriene input file
- C4H4_linear.op - The butatriene operator file
- but_stick.inp - The input file for butatriene, adjusted to generate a stick spectrum
- 6-Ferretti: These are the inputs for Chapter 5: Exercise 3, pages 21-24
- ferretti.inp/op - The Ferretti (numerically exact) input file and the Ferretti operator file
- ferretti_tsh.inp - The Ferretti surface hopping input file
- 7-butatriene-dd: These are the inputs for Chapter 6: Exercise 4, pages 25-28
- Tutorial3.pdf - This is the slides for the third tutorial talk
- but_dd.inp - The butadiene direct dynamics input file
- /but_dddata - The butadiene direct dynamics directory, contents including a template Quantics-Molpro input file.
- 8-water-dd: These are the inputs for Chapter 6: Exercise 4, pages 28-29
- h2o-4s-dd.inp - The water direct dynamics input file
- /h2o-4s-dd_dddata - The water direct dynamics directory, contents including a template Quantics-Molpro input file.
Further information can be found in the on-line documentation included with the package, where detailed information on keywords available etc. are present.
The Quantics website can be found here
On the Quantics website there is a section Cyber Training Workshop, Buffalo June 2023. All of the input files and the manual are also available in this section.
If you would like a copy of Quantics, instructions are also on the website.