$operating system unix $path $lock off $suspend offThe four keywords above are set by define, but are not necessary.
Only a statistics run will be performed to determine file space
requirements as specified for dscf or mpgrad. On return the
statistics option will be changed to
$actual step dscf
means current step. Keyword and data group (as e.g.
dscf) is set by every program and removed on successful
$last step relax
Keyword and data group (as e.g.
set by every program on successful completion.
General file cross-references:
$coord file=coord $intdef file=coord $user-defined bonds file=coord $basis file=basis $ecp file=basis $jbas file=auxbasis $scfmo file=mos $uhfmo_alpha file=alpha $uhfmo_beta file=beta $natural orbitals file=natural $natural orbital occupation file=natural $energy file=energy $grad file=gradient $forceapprox file=forceapprox
It is convenient not to include all input in the control file directly and to refer instead to other files providing the corresponding information. The above cross references are default settings from define; you may use other file names. define will create most of these files. Examples of these files are given below in the samples.
The control file must end with this keyword: