pysisyphus
dev
Contents:
1. Overview of pysisyphus
2. Installation
3. Installation via Nix
4. Worked example
5. Coordinate Systems
6. Calculators
7. Minimization
8. Minimization with Microiterations
9. Relaxed Scans
10. Excited State Optimization
11. Chain Of States Methods
12. Transition State Optimization
13. Intrinsic Reaction Coordinate (IRC)
14. Diabatiziation
15. Plotting
16. Working with Geometries
17. pysisyphus
pysisyphus
Module code
pysisyphus.calculators.ORCA5
Source code for pysisyphus.calculators.ORCA5
from
pysisyphus.calculators.ORCA
import
ORCA
[docs]
class
ORCA5
(
ORCA
):
conf_key
=
"orca5"
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