43.1.8 Miscellaneous options:

VARSAVE

Save Cartesian gradients in variables GRADX, GRADY, GRADZ.

NONUC

Do not compute gradients at lattice points.

DEBUG

Set debug print options.

PRINT=iprint

Print option for optimization.

SAVEXYZ=file

Save optimized coordinates in an xyz-file. In case of reaction path following, one file is written for each step.

SAVEACT=file

Save optimized variables in given file. In case of reaction path following, the variables are saved in each step. The file can be read later using the READVAR command.

SAVEGRD=file

In case of reaction path following, write in each step the Cartesian coordinates and gradients to the given file.

APPEND

(logical). If given, existing SAVEACT and/or SAVEGRD files are appended.