orca.vim

Vim plugin for ORCA quantum chemistry input files. Supports ORCA 6.1.1 (backwards compatible with 5.0.2).

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Features

Syntax highlighting

• ! keyword line — methods, functionals, basis sets, convergence keywords
• Model-specific solvent forms — CPCM(...), SMD(...), ALPB(...), DDCOSMO(...), CPCMX(...)
• %block ... end — block headers, parameter names, values, strings, numbers
• * xyzfile — geometry coordinate block
• Comments (#) — highlighted in dim colour, suppressed from completion
• Inline directives: %moinp, %maxcore, %moread

Autocompletion

Context-aware popup completions trigger automatically as you type:

Context	Triggers on	Completes
! keyword line	any word character	methods, functionals, basis sets
%	% character or word after it	block names
Inside %block ... end	any word character	block-specific parameters
* xyzfile 0 1	space after charge/mult	.xyz files in buffer directory
%moinp	space after directive	auto-inserts "", completes .gbw files inside

Tab accepts the highlighted item and closes the popup. Shift-Tab navigates backwards.

When a block name is accepted, a skeleton is inserted automatically:

%scf
    |
end

Indentation

• 4-space indent inside %block ... end sections
• No indent after inline directives (%moinp, %maxcore, %moread)
• end dedents automatically

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Installation

Copy the files into your Vim runtime directory:

syntax/orca.vim   → ~/.vim/syntax/orca.vim
ftplugin/orca.vim → ~/.vim/ftplugin/orca.vim
ftdetect/orca.vim → ~/.vim/ftdetect/orca.vim
indent/orca.vim   → ~/.vim/indent/orca.vim

Filetype detection

The plugin detects .inp and .orca files automatically. If needed, add to your vimrc:

au BufRead,BufNewFile *.inp  set filetype=orca
au BufRead,BufNewFile *.orca set filetype=orca

For Neovim:

vim.api.nvim_create_autocmd({"BufRead", "BufNewFile"}, {
  pattern = {"*.inp", "*.orca"},
  command = "set filetype=orca"
})

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Customisation

Highlight groups follow your colorscheme automatically. To override specific colours, add to your vimrc:

autocmd FileType orca highlight orcaComment ctermfg=8 guifg=#6c7086

Key highlight groups: orcaComment, orcaBlock, orcaBlockParam, orcaKeyword, orcaBasis.

Solvent keyword availability is embedded in syntax/orca.vim, derived from the ORCA 6.1 manual Tables 2.56 and 3.24. Completion reads those syntax rules so the plugin works without external data files.

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Similar projects

• mrymtsk/orca-vim by Toshiki Murayama

License

Apache License 2.0 — see LICENSE.