How to call the program¶

The QUILD program is available in the general 2009.01 release of ADF, and should be called in similar fashion as ADF, e.g.

#! /bin/sh

$ADFBIN/quild << eor
! Normal ADF input, maybe extended with a QUILD inputblock (see below)
eor

The user is responsible for the installation of external programs such as ORCA, MOPAC or a GENERIC program. For the use of ORCA, the user should make sure that the following works:

orca quildjob.1.inp

and gives the corresponding quildjob.1.engrad file.

For the use with MOPAC the 2009 version of Mopac is needed (see http://openmopac.net), and SCM_MOPAC should be set to the location where MOPAC is installed. The first line of the MOPAC subblock should contain the AUX(0) directive, as in the following example:

DESCRIPTION 3 MOPAC
  AUX(0) BONDS CHARGE=0  SCFCRT=1.0D-8 PM3 1SCF GRAD
  Coordinates generated by ADFinput (c) SCM 1998-2008
SUBEND

Finally, note that the MOPAC subblock should contain 2 lines !

For the use of QUILD with a GENERIC program, the input is straightforward:

DESCRIPTION 3 GENERIC
  ! Here the specific input for the user-provided GENERIC program
SUBEND

It should be noted that by default, QUILD will use $ADFBIN/quild_generic as script for use with the GENERIC subblock (this example script facilitates the use of HONDO). However, this can be overridden by setting the environment variable $QUILD_GENERIC to a user-provided script (see also the GENERIC description).