Example inputfiles

A set with many more examples is provided in the $AMSHOME/examples/quild directory.

Vibrational frequencies for multi-level QM/QM scheme

$AMSBIN/quild << eor
ATOMS
 C               -0.759255999    0.032048841    0.000000000
 C                0.759255999   -0.032048841    0.000000000
 H               -1.179949313   -0.464915468    0.890460461
 H               -1.179949313   -0.464915468   -0.890460461
 H               -1.115011042    1.076188400    0.000000000
 H                1.179949313    0.464915468    0.890460461
 H                1.179949313    0.464915468   -0.890460461
 H                1.115011042   -1.076188400    0.000000000
END

GEOMETRY
 Frequencies
END

AnalyticalFreq
End

Integration 7.0 7.0
SCF
 converge 1.0e-7 1.0e-7
 diis ok=0.01
END

QUILD
  NR_REGIONS=2

  REGION 1
    1-8
  SUBEND

  REGION 2
    2 6-8
  SUBEND

  DESCRIPTION 1 ADF
    BASIS
      type DZ
      core Large
    END
  SUBEND

  DESCRIPTION 2 ADF  ! adding NUMFREQ would use numerical Hessian
                     ! (not necessary in this case,
                     ! because Analytical Hessian is available)
    BASIS
      type TZP
      core Large
    END
  SUBEND

  INTERACTIONS
     TOTAL description 1
     REPLACE region 2  description 2 for description 1
  SUBEND
END
END INPUT
eor
rm quildjob*

Symmetry rotation with Td symmetry for geometry and C2v for orbitals

$AMSBIN/quild << eor
Title JCTC systems

Occupations smearq=0.0 &
        A1          10.0     //      9.0
        A2           3.0     //      2.0
        B1           6.0     //      5.0
        B2           6.0     //      5.0
End

Symmetry C(2v)

QUILD
 Symgeo T(d)
 Symrot
   -0.7071067811865475 -0.7071067811865475 0.0
   -0.7071067811865475  0.7071067811865475 0.0
    0.0 0.0 1.0
 Subend
End

Atoms
 Fe               0.000000000    0.000000000    0.000000000
 Cl              -1.326583289    1.326583289    1.326583289
 Cl              -1.326583289   -1.326583289   -1.326583289
 Cl               1.326583289    1.326583289   -1.326583289
 Cl               1.326583289   -1.326583289    1.326583289
End

Geometry
End

Charge -2 4
Unrestricted

XC
 LDA VWN
 GGA OPBE
END

BASIS
 type TZ2P
 core SMALL
END

SCF
 converge 1.0e-6 1.0e-6
 iterations 99
 diis ok=0.01
END

INTEGRATION 6.0 6.0

EPRINT
 SFO noeig noovl
END

endinput
eor

Optimization with B3LYP through the post-SCF METAGGA scheme

$AMSBIN/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

Optimization with B3LYP as SCF functional

$AMSBIN/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

Geometry optimization with QM/MM treatment of water dimer

TITLE QM/MM calculation setup by pdb2adf: M.Swart, 2005

GEOMETRY
END

ATOMS
O      0.0000     0.0000     0.0000
H     -0.5220     0.2660    -0.7570
H     -0.5220     0.2660     0.7570
O      0.0000    -3.2000     0.0000
H      0.0570    -2.2440     0.0000
H      0.9110    -3.4950     0.0000
END

QUILD
  NR_REGIONS=2

  INTERACTIONS
    TOTAL     description 1
    REPLACE region 1   description 3 for description 2
  SUBEND

  REGION 1
    1-3
  SUBEND
  REGION 2
    4-6
  SUBEND

  DESCRIPTION 1 NEWMM
    QMMM
      FORCE_FIELD_FILE $AMSRESOURCES/ForceFields/amber95.ff
      MM_CONNECTION_TABLE
        1 OW  QM     2     3
        2 HW  QM     1
        3 HW  QM     1
        4 OW  MM     5     6
        5 HW  MM     4
        6 HW  MM     4
      SUBEND
      CHARGES
        1  -0.8340
        2   0.4170
        3   0.4170
        4  -0.8340
        5   0.4170
        6   0.4170
      SUBEND
    END
  SUBEND

  DESCRIPTION 2 NEWMM
    QMMM
      FORCE_FIELD_FILE $AMSRESOURCES/ForceFields/amber95.ff
      MM_CONNECTION_TABLE
        1 OW  QM     2     3
        2 HW  QM     1
        3 HW  QM     1
      SUBEND
      CHARGES
        1  -0.8340
        2   0.4170
        3   0.4170
      SUBEND
    END
  SUBEND

  DESCRIPTION 3
    EPRINT
      SFO NOEIG NOOVL
    END
    XC
     GGA Becke-Perdew
    END
    BASIS
     type TZP
     core small
    END
    SCF
     Converge 1.0e-5 1.0e-5
     Iterations 99
    END
    INTEGRATION 5.0 5.0 5.0
    CHARGE   0.0
  SUBEND

END

ENDINPUT
eor

LinearTransit run for bimolecular nucleophilic reaction of F- and CH3 Cl

$AMSBIN/quild << eor
Title LinearTransit for Sn2 reaction of F- + CH3Cl

XC
 GGA OPBE
END

QUILD
  nrlt 11
  cvg_grd 1.0e-4
  CONSTR
    dist 1 6 2.5 1.5
  SUBEND
END

ATOMS
   C             0.000000     0.000000     0.000000
   H            -0.530807     0.919384693     0.112892
   H            -0.530807    -0.919384693     0.112892
   H             1.061614     0.000000     0.112892
   Cl            0.000000     0.000000    -1.724300
   F             0.000000     0.000000     2.500000
END

Geometry
End

BASIS
 type TZ2P
 core NONE
END

INTEGRATION 6.0 6.0

SCF
 converge 1.0e-6 1.0e-6
 diis ok=0.01
 iterations 99
END

Charge -1

EPRINT
 SFO noeig noovl
END

endinput
eor

Geometry optimization of pure spin state for spin-contaminated system

$AMSBIN/quild << eor
Title InorgChimActa paper

EPRINT
  SFO NOEIG NOOVL
END

XC
 GGA OPBE
END

GEOMETRY
END

BASIS
 type TZP
 core SMALL
END

SCF
 Iterations 99
 Diis ok=0.01
 Mix 0.1
 converge 1.0e-6 1.0e-6
END

INTEGRATION 6.0 6.0 6.0

QUILD

  INTERACTIONS
    TOTAL  description 1
    S2CORR description 2
  SUBEND

  DESCRIPTION 1
    Occupations smearq=0.0 &
       AA1           4.0     //      5.0
       AA2           0.0     //      0.0
       EE1           8.0     //      8.0
       EE2           6.0     //      4.0
      AAA1           0.0     //      0.0
      AAA2           4.0     //      4.0
      EEE1           6.0     //      6.0
      EEE2           4.0     //      4.0
    End
    CHARGE 0.0 1.0
    Unrestricted
  SUBEND

  DESCRIPTION 2
    Occupations smearq=0.0 &
       AA1           5.0     //      4.0
       AA2           0.0     //      0.0
       EE1           8.0     //      8.0
       EE2           6.0     //      4.0
      AAA1           0.0     //      0.0
      AAA2           4.0     //      4.0
      EEE1           6.0     //      6.0
      EEE2           4.0     //      4.0
    End
    CHARGE 0.0 3.0
    Unrestricted
  SUBEND

END
SYMMETRY D(5H)

ATOMS
 V       0.00000     0.00000     0.00000
 C       1.20500    -1.66000     0.00000
 C       0.37237    -1.66000     1.14602
 C      -0.97487    -1.66000     0.70828
 C      -0.97487    -1.66000    -0.70828
 C       0.37237    -1.66000    -1.14602
 H       2.29965    -1.70014     0.00000
 H       0.71063    -1.70014     2.18710
 H      -1.86046    -1.70014     1.35170
 H      -1.86046    -1.70014    -1.35170
 H       0.71063    -1.70014    -2.18710
 C      -0.97487     1.66000     0.70828
 C       0.37237     1.66000     1.14602
 C       1.20500     1.66000     0.00000
 C       0.37237     1.66000    -1.14602
 C      -0.97487     1.66000    -0.70828
 H      -1.86046     1.70014     1.35170
 H       0.71063     1.70014     2.18710
 H       2.29965     1.70014     0.00000
 H       0.71063     1.70014    -2.18710
 H      -1.86046     1.70014    -1.35170
END

endinput
eor

LinearTransit run for water dimer

$AMSBIN/quild << eor
TITLE QUILD (QUantum-regions Interconnected by Local Descriptions) input

QUILD
  Constr
    dist 1 2 2.6 3.4
  Subend
  nrlt 9
  cvg_grd 1.0e-4
END

XC
 GGA PW91
END

BASIS
  TYPE DZP
  CORE small
END

INTEGRATION 6.0 6.0

SCF
  converge 1.0e-6 1.0e-6
  diis ok=0.01 n=5 bfac=0.2
  iterations 99
END

GEOMETRY
END

Occupations smearq=0.0

ATOMS
O       -1.262468     -0.389110      0.000000
O        1.537530      0.425178      0.000000
H       -1.540482      0.138323      0.765971
H       -1.540482      0.138323     -0.765971
H        0.654929      0.010487      0.000000
H        2.150974     -0.323200      0.000000
END

EPRINT
  SFO NOEIG NOOVL
END

ENDINPUT
eor

Interface to the AMS driver

This is a simple geometry optimization, showing how to use the DFTB engine in Quild2019 through the AMS driver interface.

$AMSBIN/quild << eor

ATOMS
    1  H   0.000000   2.182973   1.259286
    2  H   0.000000  -2.182973   1.259286
    3  H   0.000000   2.182973  -1.259286
    4  H   0.000000  -2.182973  -1.259286
    5  C   0.000000   0.000000   1.441079
    6  C   0.000000   0.000000  -1.441079
    7  C   0.000000   1.266644   0.674582
    8  C   0.000000  -1.266644   0.674582
    9  C   0.000000   1.266644  -0.674582
   10  C   0.000000  -1.266644  -0.674582
   11  O   0.000000   0.000000   2.678518
   12  O   0.000000   0.000000  -2.678518
END

GEOMETRY
END

NOPRINT LOGFILE
QUILD
  idcvg 1
  logfile_quild 1

  NR_REGIONS=1

  REGION 1
    GUIINFO Label All Show 0 MolVis {Balls And Sticks}
    1-6
  SUBEND

  DESCRIPTION 1 AMS

    Task SinglePoint

    Properties
        Gradients true
    End

    System
    -> Atoms
    End

    Engine DFTB
        ResourcesDir DFTB.org/3ob-3-1
    EndEngine

  SUBEND

  INTERACTIONS
     TOTAL description 1
  SUBEND
END

eor