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:
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).