SCM: Examples

CO: Quild B3LYP geometry optimization

Sample directory: quild/quild_b3lyp_opt/

This example shows how to use the program Quild for a B3LYP geometry optimization, where only the bond energy of the ADF calculation is used.

B3LYP post-SCF

The subkey NUMGRAD of the block key QUILD is 1, which means that the ADF bond energy is read from the post-SCF METAGGA scheme. The subkey SMETAGGA of the block key QUILD has as argument a string for the functional (B3LYP(VWN5)), which should be exactly the same as is written on output if the METAGGA keyword is used.

$ADFBIN/quild << eor
title Geometry optimization
EPRINT
 SFO NOEIG NOOVL
END
XC
 GGA BLYP
END
ATOMS
O      .000000     .000000     .000000
C      .000000     .000000    1.128100
END
BASIS
 type DZ
 core NONE
END
GEOMETRY
END
SCF
 diis ok=0.01
 converge 1.0e-5 1.0e-5
END
QUILD
  cvg_grd 1.0e-4
  numgrad 1
  SMETAGGA B3LYP(VWN5)
END
METAGGA
HFEXCHANGE
INTEGRATION 5.0 5.0
endinput
eor

B3LYP SCF

In the next calculation the optimization is done with B3LYP as SCF functional. The difference with the previous calculation is is in blue. The subkey NUMGRAD of the block key QUILD is 2, which means that the standard ADF bond energy is used.

$ADFBIN/quild << eor
title Geometry optimization
EPRINT
 SFO NOEIG NOOVL
END
XC
 HYBRID B3LYP
END
ATOMS
O      .000000     .000000     .000000
C      .000000     .000000    1.128100
END
BASIS
 type DZ
 core NONE
END
GEOMETRY
END
SCF
 diis ok=0.01
 converge 1.0e-5 1.0e-5
END
QUILD
  cvg_grd 1.0e-4
  numgrad 2
END
INTEGRATION 5.0 5.0
endinput
eor