CamCASP/Bugs/9/pyr2-double-Hbonded.clt
Revision as of 18:58, 14 November 2011 by import>Am592
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