parameter

description

default

\(atpol(EL)\)

Atomic polarizability for \(EL\), where \(EL\) can be either the element-nr (1 for H, 6 for C, etc.) or the element-name (H, C, etc.)

-

\(ego(i,EL)\)

Atomic gaussian-exponent for \(EL\), where \(EL\) can be either the element-nr (1 for H, 6 for C, etc.) or the element-name (H, C, etc.). There are three \(ego\) exponents per element, as indicated by the index \(i\) (=1,2,3).

-

\(frozen(EL)\) or \(frozen(xFACT)\)

Indicates that \(EL\) will be frozen (i.e. its polarizability and gaussian exponent will not be optimized), where \(EL\) can be either the element-nr (1 for H, 6 for C, etc.) or the element-name (H, C, etc.), or that the parameter \(xFACT\) (i.e. \(afact\), \(bfact\), etc.) are kept frozen in the optimizations.

-

\(gauss(EL)\)

Atomic gaussian-exponent (for ithole=3,4,5) for \(EL\), where \(EL\) can be either the element-nr (1 for H, 6 for C, etc.) or the element-name (H, C, etc.)

-

parameter

description

default

\(afact\)

A-factor in Thole's model (and modifications of it)

2.1304

\(alfmin\)

Minimum value for any atomic polarizability

0.2

\(deltacvg\)

Convergence criterium for delta function to be minimized

1.0e-8

\(gssmin\)

Minimum value for any gaussian exponent (with ithole=3,4,5)

0.2

\(idelta\)

Defines the delta function to be minimized when fitting new atomic polarizabilities, based on the computed molecular polarizability \(\alpha_{i}^{comp}\) and reference polarizability \(\alpha_{i}^{ref}\), corresponding X,Y,Z components \(\alpha_{i,A}^{comp}\) or tensor values \(\alpha_{i,PQ}^{comp}\):

• 1: \(\Delta = \displaystyle\sum_{i}^{N_{mol}} (\alpha_{i}^{comp} - \alpha_{i}^{ref})^{2} \)
• 2: \(\Delta = \displaystyle\sum_{i}^{N_{mol}} \mid \alpha_{i}^{comp} - \alpha_{i}^{ref} \mid \)
• 3: \(\Delta = \displaystyle\sum_{i}^{N_{mol}} ( \dfrac{ \alpha_{i}^{comp} - \alpha_{i}^{ref}}{\alpha_{i}^{ref}} )^{2} \)
• 4: \(\Delta = \displaystyle\sum_{i}^{N_{mol}} \mid \dfrac{\alpha_{i}^{comp} - \alpha_{i}^{ref}}{\alpha_{i}^{ref}} \mid \)
• 5: \(\Delta = \displaystyle\sum_{i,A}^{N_{mol}} (\alpha_{i,A}^{comp} - \alpha_{i,A}^{ref})^{2} \)
• 6: \(\Delta = \displaystyle\sum_{i,A}^{N_{mol}} \mid \alpha_{i,A}^{comp} - \alpha_{i,A}^{ref} \mid \)
• 7: \(\Delta = \displaystyle\sum_{i,A}^{N_{mol}} ( \dfrac{ \alpha_{i,A}^{comp} - \alpha_{i,A}^{ref}}{\alpha_{i,A}^{ref}} )^{2} \)
• 8: \(\Delta = \displaystyle\sum_{i,A}^{N_{mol}} \mid \dfrac{\alpha_{i,A}^{comp} - \alpha_{i,A}^{ref}}{\alpha_{i,A}^{ref}} \mid \)
• 9: \(\Delta = \displaystyle\sum_{i,PQ}^{N_{mol}} (\alpha_{i,PQ}^{comp} - \alpha_{i,PQ}^{ref})^{2} \)

1

\(iopt\)

Defines what should be computed:

• -1: Check gradient
• 0: Predict molecular polarizabilities
• 1: Optimizing atomic polarizabilities
• 2: Optimizing global parameters (AFACT, etc.)
• 3: Optimizing GAUSS and/or EGO exponents
• 4: Optimizing all parameters simultaneously

0

\(iprfrq\)

Printing frequency during optimization of parameters

10

\(iprint\)

Amount of output desired (for debug purposes)

1

\(ithole\)

Type of screening function used in Thole's model:

• 0: No screening function
• 1: Conical function
• 2: Exponential function
• 3: IM-SQRT function (Jensen et al.)
• 4: IM-QDRT function (Jensen et al.)
• 5: IM-ERF function (Jensen et al.)
• 6-26: experimental options (unpublished)

2

\(iunit\)

Unit used for atomic X,Y,Z coordinates:

• 0: Coordinates in Bohr
• 1: Coordinates in Angstrom

0

\(mxiter\)

A-factor in Thole's model (and modifications of it)

2.1304

\(stepmx\)

Maximum step length in optimizing atomic polarizabilities (and/or gaussian exponents in case if ithole=3,4,5)

0.1

parameter

description

default

\(bfact\)

B-factor in experimental models

0.0

\(cfact\)

C-factor in experimental models

1.0

\(dfact\)

D-factor in experimental models

1.0

\(efact\)

E-factor in experimental models

0.0

\(ffact\)

F-factor in experimental models

0.0

\(gfact\)

G-factor in experimental models

0.0

\(hfact\)

H-factor in experimental models

0.0

\(ifact\)

I-factor in experimental models

0.0

\(jfact\)

J-factor in experimental models

0.0