ECD

[-]ecd  filename

This keyword allows entering the pathname of the disk file that contains specifications (i.e. keywords and options) for the calculation of molecular interaction energies, as an alternative to the usual command-line specification.

Evaluation of molecular interaction energies.

Any line beginning with either ! or # is a comment line.

1. "The use of the promolecular charge density to approximate the penetration contribution to intermolecular electrostatic energies"
   Mark A. Spackman
   Chemical Physics Letters 2005, 418, 154-158.

2. "Chemical Properties from the Promolecule"
   M.A. Spackman, E.N. Maslen
   J. Phys. Chem. 1986, 90, 2020-2027.

3. "Atom-atom potentials via electron gas theory"
   Mark A. Spackman
   J. Chem. Phys. 1986, 85, 6579-6586.

4. "A simple quantitative model of hydrogen bonding"
   Mark A. Spackman
   J. Chem. Phys. 1986, 85, 6587-6601.

5. "A simple quantitative model of hydrogen bonding. Application to more complex systems"
   Mark A. Spackman
   J. Phys. Chem. 1987, 91, 3179-3186.

6. "Energies of molecular interactions from Bragg diffraction data"
   M.A. Spackman, H.P. Weber, B.M. Craven
   J. Am. Chem. Soc. 1988, 110, 775-782.