DLFIND

[DLFIND]: DLFIND Options

[DLFIND] Defaults

Keyword	Default	Description
printl	2	Level of detail in DLFIND output.
icoord	3	Coordinate system used during optimization.
opt	3	Optimization method selection.
ims	0	(No description provided)

[DLFIND] Details

The **dlfind** section handles the DL-FIND library for geometry optimization.

• printl: Set the DL-FIND printing level.
  • Default: 2
• icoord: Choose the coordinate system.
  • Options:
    • 0: Cartesian coordinates.
    • 1: Hybrid delocalized internal coordinates, primitive internal coordinate scheme.
    • 2: Hybrid delocalized internal coordinates, total connection scheme.
    • 3: Delocalized internal coordinates, primitive internal coordinate scheme. (Default)
    • 4: Delocalized internal coordinates, total connection scheme.
    • 10–14: Lagrange–Newton conical intersection search, with the second digit referring to the above options.
• iopt: Choose the optimization method.
  • Options:
    • 0: Steepest descent.
    • 1: Polak-Ribiere Conjugate Gradient with automatic restart.
    • 2: Polak-Ribiere Conjugate Gradient with restart every 10 steps.
    • 3: L-BFGS method. (Default)
    • 9: P-RFO, for transition state searches. (Requires \[input\]runtype=ts)
• ims: Set the multistate gradient calculations.
  • Options:
    • 0: Single-state calculation. (Default)
    • 1: Conical intersection optimization with penalty function algorithm. (Requires \[input\]runtype=meci)
    • 2: Conical intersection optimization with gradient projection algorithm. (Requires \[input\]runtype=meci)
    • 3: Conical intersection optimization with Lagrange–Newton algorithm. (Requires \[input\]runtype=meci)

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