-------------------------------------------------------------- FORCE CONSTANTS INITIALIZATION OPTIONS FOR RELAX -------------------------------------------------------------- OPTION | DESCRIPTION -------------------------------------------------------------- off | switch off initialization (DEFAULT: on) cart | use analytical cartesian hessian provided by a | 2nd derivatives calculation. DEFAULT(n) diag | use diagonal matrix with diagonal elements set | individually within data groups $intdef or | $basis or $global. DEFAULT(n) unit <r> | use multiple of the unit matrix ( H = <r>*E ). | DEFAULT(n) - DEFAULT <r> = 1.000 -------------------------------------------------------------- NOTE THAT THESE OPTIONS ARE MUTUALLY EXCLUSIVE <RETURN> OR * OR q(uit) WILL TERMINATE THIS MENU |

Option

`off`

will be used if you have already a good Hessian from
a previous calculation which may be used. `cart`

describes an
even better state where you have a Hessian from a calculation of the
second derivatives available (

TURBOMOLE 15888