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build_orca_header

omecp::io

Function build_orca_header 

Source 
pub fn build_orca_header(
    config: &Config,
    charge: i32,
    mult: usize,
    tail: &str,
    input_basename: &str,
) -> String
Expand description

Builds an ORCA input file header string with basename.

This function constructs the header for an ORCA input file based on the provided configuration and state-specific parameters. It requires a basename for proper .gbw file path construction.

§Arguments

  • config - The global configuration for the MECP calculation
  • charge - Molecular charge for the current state
  • mult - Spin multiplicity for the current state
  • tail - Additional ORCA keywords (tail section content)
  • input_basename - Full path prefix for .gbw files

§Returns

Returns a String containing the formatted ORCA input header.