parameter

description

default

\(afact\)

A-factor used in Thole's model

2.1304

\(direct\)

Parameter specifying that the Direct-method should be used for solving the relay equations. This means that the Relay-matrix will NOT be kept in memory, but everytime an element of it is needed, it will be calculated on-the-fly.

-

\(ibem\)

Type of boundary used around system:

• 0: Do not use boundary
• 5: Use Boundary Elements for solving Poisson-Boltzmann equations, either by reading Connolly surface from 'csurf'-file, or by constructing a GEPOL93 surface (see also GEPOL-block). This depends on the NOGEPOL parameter.

0

\(idrfout\)

Parameter describing amount of output generated:

• 1: Normal printing
• 2: Increased number of lines
• 3: Maximum output (for debugging purposes)

1

\(ifldqm\)

Include field from QM region (for coupling with Molcas)

• 0: MASSIETODO
• 1: MASSIETODO

0

\(iljcomb\)

Combination of vdW parameters taken from LennardJones block: TODOMASSIE

• 1: use geometric mean for combining radius parameter, \(R_{ij} = \sqrt{ R_{i} · R_{j} }\)
• 2: use arithmetic mean for combining radius parameter, \(R_{ij} = \dfrac{ R_{i} + R_{j}}{2} \)
• 3: use summation for combining radius parameter, \(R_{ij} = R_{i} + R_{j} \)

In all cases is the energy combined with geometric mean.

1

\(imdc\)

Redistribute induced dipoles by assigning fractional atomic charges:

• 0: MASSIETODO
• 1: MASSIETODO

0

\(iradex\)

Type of atomic radii used:

• 4: Frecer's charge dependent radii (H-Ar)
• 5: Miertus's charge dependent radii (H-Ar)

Note:

• This option will always overrule any radius specified in the EXTERNAL block
• If no radius is available for an atom with option 4/5, then if a nonzero radius is given in the EXTERNAL block, that one will be used, else a tabulated value will be used (Bondii for some atoms; -99.999 if unknown ⇒ this will make the program stop, and you will have to specify a radius in the EXTERNAL block)

4

\(isodis\)

Isotropic or anisotropic dispersion energy:

• 0: Use anisotropic dispersion
• 1: Use isotropic dispersion

0

\(isorep\)

Isotropic or anisotropic repulsion energy:

• 0: Use anisotropic repulsion
• 1: Use isotropic repulsion

1

\(itermax\)

Maximum number of iterations for iterative solution of relay equations

100

\(ithole\)

Type of screening function used in Thole's model:

• 0: No screening function
• 1: Conical function
• 2: Exponential function
• TODOMASSIE

2

\(ithole\_fld\)

Same as ITHOLE (see above), but only for inducing fields

same as choice for \(ithole\)

\(iunit\)

Atomic coordinates unit on input:

• 0: Atomic units (Bohrs)
• 1: Angstroms

0

\(ivdwcomb\)

Combination of vdW parameters taken from (UFF, MM3) database:

• 1: use geometric mean for combining radius parameter, \(R_{ij} = \sqrt{ R_{i} · R_{j} }\)
• 2: use arithmetic mean for combining radius parameter, \(R_{ij} = \dfrac{ R_{i} + R_{j}}{2} \)
• 3: use summation for combining radius parameter, \(R_{ij} = R_{i} + R_{j} \)

In all cases is the energy combined with geometric mean.

different for different options of \(i\_ener\_rep\)