SoAPy

SOlvation Algorithm in Python (SoAPy) - Version: alpha-test

Trajectory Location (Only accepts .arc file type)

Molecule Name

Slurm Parameters

Time

Nodes (max. 24)

Cores

Queue

Allocation

Email

Gaussian Parameters

Memory (GB)

Cores

Optⓘ

Convergence ⓘ

Integrals ⓘ

SCRF ⓘ

Solvent Model ⓘ

Solvent ⓘ

Max SCF Cycles

Overlay

IOp

SoAPy Parameters

Spectroscopy

Shell Type ⓘ

Functional

Basis Set

Distance Threshold ⓘ

Snapshots ⓘ

Frequency (nm)