# #################################################################### test14.job # C-shell script for SF6 test run using G90 output for orbitals echo "test14 - sf6, G90 output, polarization potential, and Rotate" # set ver = s # version # # $pdc/comp.job $ver >& $TMPPRG/comp$ver.out || exit 1 # date time # setenv wrkdir tst$$ # source $pdc/SetUp.com # # Do gaussian 90 calculation to obtain SCF orbitals # g90 <<eoi >test14.g90 # %MEM=2000000 # # rhf/6-311G(2d,2p) 6D scf=direct pop=full test Gfinput # # SF6, Big BASIS. # # 0 1 # S # F 1 R # F 1 R 2 T # F 1 R 2 T 3 T 1 # F 1 R 2 T 3 T -1 # F 1 R 2 T 4 T 1 # F 1 R 3 T 4 T -1 # # R 1.5602262 # T 90.0 # # eoi # AddData PtGrp 'Oh' # point group to use DoSym 'yes' # compute the blms LMax 15 # maximum l to be used for wave functions LMaxI 40 # maximum l value used to determine numerical angular grids LMaxA 12 # maximum l included at large r LMax2 30 # maximum l to be used for potentials PrintFlag 0 # no extra printing MMax -1 # maximum m to use (-1 means use LMax) MMaxI -1 # maximum m to use in angular integrations (-1 means us LMaxI) ECenter 0.0 0.0 0.0 # center for exapnding about RMax 14.0 # maximum R in inner grid EMax 50.0 # EMax, maximum asymptotic energy in eV EngForm # Energy formulas 0 0 End PCutRd 1.0e-8 # cutoff factor used in the radial grids RotateForm 5 # five rotations which interchange the nuclei 3 45.0 1 54.73561032 3 120.0 1 -54.73561032 3 -45.0 # 0.0 0.0 0.0 # do not translate End VCorr 'PZ' AsyPol 0.25 # SwitchD, distance where switching function is down to 0.1 7 # nterm, number of terms needed to define asymptotic potential 1 # center for polarization term 1 is for C atom 1 # ittyp type of polarization term, = 1 for spherically symmetric # = 2 for reading in the full tensor 16.198 # value of the spherical polarizability 2 # center for polarization term 1 is for C atom 1 # ittyp type of polarization term, = 1 for spherically symmetric # = 2 for reading in the full tensor 4.656 # value of the spherical polarizability 3 # center for polarization term 1 is for C atom 1 # ittyp type of polarization term, = 1 for spherically symmetric # = 2 for reading in the full tensor 4.656 # value of the spherical polarizability 4 # center for polarization term 1 is for C atom 1 # ittyp type of polarization term, = 1 for spherically symmetric # = 2 for reading in the full tensor 4.656 # value of the spherical polarizability 5 # center for polarization term 1 is for C atom 1 # ittyp type of polarization term, = 1 for spherically symmetric # = 2 for reading in the full tensor 4.656 # value of the spherical polarizability 6 # center for polarization term 1 is for C atom 1 # ittyp type of polarization term, = 1 for spherically symmetric # = 2 for reading in the full tensor 4.656 # value of the spherical polarizability 7 # center for polarization term 1 is for C atom 1 # ittyp type of polarization term, = 1 for spherically symmetric # = 2 for reading in the full tensor 4.656 # value of the spherical polarizability 3 # icrtyp, flag to determine where r match is, 3 for second crossing # or at nearest approach 0 # ilntyp, flag to determine what matching line is used, 0 - use # l = 0 radial function as matching function End ScatEng 1 1.0 # list of scattering energies FegeEng 0.488398 # Energy correction used in the fege potential ScatContSym 'A1G' # Scattering symmetry LMaxK 10 # Maximum l in the K matirx IterMax 15 # Maximum Number of iterations GrnType 0 # type of Green function (0 -> K matrix, 1 -> T matrix) CnvgKMat 1.0e-6 # Convergence of the K matrix NIntReg 10 # Number of integration regions, number needed is controlled # by the instability in the integrator LMaxEx -1 # -1 implies all terms (2*LMax) alternatively one can use just # LMax to save computer time eoi # Convert $pdt/test14.g90 g90 GetBlms ExpOrb GetPot Scat # date time # rm * cd .. rmdir $wrkdir exit