Elements Available in RM1 (Back to Geometry Specification)

I

II

Transition Metals

 

 

III

IV

V

VI

VII

 VIII

H

 

 

  
   

 

C

N

O

F

  
       

P

S

Cl

  
   

 

                          

Br

  
                               

I

  
    Ln                        

 

 

  

Lanthanides§:

La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu

§: All 15 lanthanide elements can be modeled using both the RM1/SPARKLES method and the standard RM1 method.  Download the ZIP file to get worked examples of data-sets for all the Ln elements using standard RM1.

In addition to the elements, other symbols used in geometry definition are:

XX

A dummy atom for assisting with geometry specification

Tv

A translation vector for use with polymers, layer systems, and solids
See also MAKPOL.

+3 A "sparkle" with a charge of +3

++

A "sparkle" with a charge of +2

+

A "sparkle" with a charge of +1

-

A "sparkle" with a charge of -1

- -

A "sparkle" with a charge of -2

-3 A "sparkle" with a charge of -3

Elements +, ++, -, and -- are the "Sparkles"; Tv is the translation vector for polymer calculations.

 Element 99, X, or XX, is known as a dummy atom and is used in the definition of the geometry; it is deleted automatically from any Cartesian coordinate geometry files. Dummy atoms are pure mathematic points, and are useful in defining geometries; for example, in ammonia the definition of C3v symmetry is facilitated by using one dummy atom and symmetry relating the three hydrogens to it.