CamCASP/Bugs/9/pyr2-double-Hbonded.clt

Title  Pyridine dimer: Template CLUSTER file for min2camcasp.pl

Global
  CamCASP /home/alston/CamCASP/current/
  Units Bohr Degree
End

! Molecule geometries should be exactly the same as what was given 
! to ORIENT.

Molecule pyr_1
  I.P. 0.3488 a.u.
  ! Optimzed with PBE0/cc-pVTZ Gaussian03
  ! C2v symmetry
  Units Angstrom
  H1 1.0     -2.050322    1.274414    0.000000 Type H1
  H2 1.0     -2.147113   -1.203259    0.000000 Type H2
  H3 1.0      0.000000   -2.487558    0.000000 Type H3
  H4 1.0      2.147113   -1.203259    0.000000 Type H2
  H5 1.0      2.050322    1.274414    0.000000 Type H1
  N  7.0      0.000000    1.382844    0.000000 Type N
  C1 6.0     -1.134410    0.690452    0.000000 Type C1
  C2 6.0     -1.190513   -0.695795    0.000000 Type C2
  C3 6.0      0.000000   -1.403912    0.000000 Type C3
  C4 6.0      1.190513   -0.695795    0.000000 Type C2
  C5 6.0      1.134410    0.690452    0.000000 Type C1
End

Molecule pyr_2
  I.P. 0.3488 a.u.
  ! Optimzed with PBE0/cc-pVTZ Gaussian03
  ! C2v symmetry
  Units Angstrom
  H1 1.0     -2.050322    1.274414    0.000000 Type H1
  H2 1.0     -2.147113   -1.203259    0.000000 Type H2
  H3 1.0      0.000000   -2.487558    0.000000 Type H3
  H4 1.0      2.147113   -1.203259    0.000000 Type H2
  H5 1.0      2.050322    1.274414    0.000000 Type H1
  N  7.0      0.000000    1.382844    0.000000 Type N
  C1 6.0     -1.134410    0.690452    0.000000 Type C1
  C2 6.0     -1.190513   -0.695795    0.000000 Type C2
  C3 6.0      0.000000   -1.403912    0.000000 Type C3
  C4 6.0      1.190513   -0.695795    0.000000 Type C2
  C5 6.0      1.134410    0.690452    0.000000 Type C1
End

! We need rotation/translations for both molecules:
! Variable names must be those shown below.

Rotate pyr_1 by 87.662 about 0.903185 0.406195 0.138788 
Place pyr_1 at 3.05962985 0.49181025 -3.1654741 

Rotate pyr_2 by 102.564 about -0.924575 -0.123188 0.360537 
Place pyr_2 at 1.23588445 0.07067905 6.99504475 

Join pyr_1 and pyr_2 into pyr2
show pyr2 in PDB format


Files
  SAPT(DFT)
  Molecule pyr_1 and pyr_2
  Basis Sadlej Type MC+
  ! MidBond 3s2p1d Type Weighted
  Functional PBE0
  Kernel ALDA+CHF
  !
  File-Prefix pyr2-sadlej-mcP-AC
  !
  Memory 4 GB
  Interface files
End

Finish