3.3.17. ALASKA and SLAPAF — A Molecular Structure Optimization

One of the most powerful functions of ab initio calculations is geometry predictions. The minimum energy structure of a molecule for a given method and basis set is instructive especially when experiment is unable to determine the actual geometry. Molcas performs a geometry optimization with analytical gradients at the SCF, RASSCF and RASPT2 levels of calculation, and with numerical gradients for other methods.

In order to perform geometry optimization an input file must contain a loop, which includes several calls: calculation of integrals (SEWARD), calculation of energy (SCF, RASSCF, CASPT2), calculation of gradients (ALASKA), and calculation of the new geometry (SLAPAF).

This is an example of such input

 coord= file.xyz
 basis= ANO-S-MB
>> Do While <<
>> EndDo <<

The initial coordinates will be taken from xyz file file.xyz, and the geometry will be optimized at the SCF level in this case. After the wave function calculation, calculation of gradients is required, although code ALASKA is automatically called by Molcas. SLAPAF in this case required the calculation of an energy minimum (no input). Other options are transition states (TS), minimum energy paths (MEP-search), etc The loop will be terminated if the geometry converges, or maximum number of iterations (MOLCAS_MAXITER) will be reached (the default value is 50).

There are several EMIL commands (see Section which can be used to control geometry optimization. For example, it is possible to execute some Molcas modules only once:

>> IF ( ITER = 1 )
* this part of the input will be executed only during the first iteration

Program SLAPAF is tailored to use analytical or numerical gradients produced by ALASKA to relax the geometry of a molecule towards an energy minimum (default, no input required then) or a transition state. The program is also used for finding inter state crossings (ISC), conical intersections (CI), to compute reaction paths, intrinsic reaction coordinate (IRC) paths, etc. SLAPAF — Basic and Most Common Keywords


Computing a transition state


Computing a transition state with a constraint


Computing a steepest-descent minimum reaction path


Number of iterations


Definition of the internal coordinates