Provided by: psi3_3.4.0-6build3_amd64 bug

NAME

       input - initializes files prior to a run of Psi

DESCRIPTION

       The  program  input  is  a preliminary program which reads the input data for the molecule
       (geometry, basis set, etc. ) and generates  a  working  file  called  which  is  the  real
       starting point of each calculation.  The input program can handle a total of 100 atoms and
       1500 unique primitive gaussian functions.  The input program limits the  use  of  symmetry
       point groups to D2h and its subgroups.

REFERENCES

       For STO basis sets:

       1.     W. J. Hehre, R. F. Stewart and J.A. Pople, J. Chem. Phys. 51 (1969) 2657.

       2.     W. J. Hehre, R. Ditchfield, R. F. Stewart and J.A. Pople, J. Chem.  Phys. 52 (1970)
              2769.

       For DZ and the old TZ basis sets:

       1.     S. Huzinaga,    J. Chem. Phys. 42 (1965) 1293.

       2.     T. H. Dunning,  J. Chem. Phys. 53 (1970) 2823.

       For DZP basis sets:
         for Li and Be;

       1.     A. J. Thakkar, T. Koga, M. Saito, R. E. Hoffmeyer, Inter. J. Quant. Chem.  Symp. 27
              (1993) 343.

         for Na and Mg;

       1.     S.  Huzinaga,  Approximate  Atomic Wavefunction II, Dept. of Chem. Report, Univ. of
              Alberta, Edmonton, Alberta, Canada, 1971.

       For the Rydberg and negative ion basis sets:

       1.     T. H. Dunning, Jr. and P. J. Hay, in Modern Theoretical Chemistry, Volume 3, Ed. H.
              F. Schaefer III, Plenum Press, NY, 1977.

       For the new TZ basis sets:

       1.     T. H. Dunning, J. Chem. Phys. 55, (1971) 716.

       2.     A. D. McLean and G. S. Chandler, J. Chem. Phys., 72 (1980) 5639.

       For the general contracted basis sets:

       1.     T. H. Dunning Jr., J. Chem. Phys. 90, (1989).

       2.     F. B. van Duijneveldt, IBM Res. Rep.  RJ 945 (1971).

       For the Wachters basis sets:

       1.     A. J. H. Wachters, J. Chem. Phys. 52, (1970) 1033.

       For the cc-pVXZ (X=D,T,Q) basis sets for hydrogen and the
         first row atoms B-Ne:

       1.     T.H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).

       For the aug-cc-pVXZ (X=D,T,Q) basis sets for H and B-Ne:

       1.     R.A.  Kendall,  T.H.  Dunning,  Jr.,  and  R.J.  Harrison, J. Chem. Phys.  96, 6796
              (1992).

       For the cc-pVXZ and aug-cc-pVXZ (X=D,T,Q) sets for the
         second row atoms Al-Ar:

       1.     D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993).

       For the cc-pVXZ (X=D,T,Q) basis sets for helium; cc-pV5Z and
         aug-cc-pV5Z basis sets for H, B-Ne, and Al-Ar:

       1.     D.E. Woon, K.A. Peterson, and T.H. Dunning, Jr. (unpublished).

       For the cc-pVXZ and aug-cc-pVXZ (X=D,T,Q) basis sets for
         lithium, beryllium, and sodium; cc-pV5Z and aug-cc-pV5Z
         basis sets for beryllium:

       1.     D.E. Woon and T.H. Dunning, Jr. (unpublished).

       Also see

       1.     R. Poirier, R. Kari and I. G. Csizmadia, "Handbook of Gaussian  Basis  Sets"  Phys.
              Sci. Data 24 (Elsevier, 1985), and references therein.

INPUT FORMAT

       In  addition  to  the  standard  command-line  options supported by all Psi 3 modules, the
       following command-line arguments are available:

       --keep_chkpt
              This option will cause input to keep the checkpoint file and possibly overwrite the
              information.  By  default,  input  will delete the checkpoint file and create a new
              one.

       --chkptgeom
              This option will cause input to read the geometry from checkpoint file rather  than
              from the input file.

       --chkptmos
              This  option  will cause INPUT to try to recover molecular orbitals from a previous
              calculation archived in the  checkpoint  file.  If  found,  occupied  MOs  will  be
              projected  onto  the  new  basis. The virtual space is filled up by the virtual MOs
              obtained by diagonalizing the core Hamiltonian (even if the new and old basis  sets
              are  identical).  This will not affect the subsequent SCF procedure in any way, but
              should be kept in mind.

       --noproject
              This option  will  prevent  projection  of  MOs  onto  the  new  basis.  Useful  in
              combination with the previous option.

       --noreorient
              This option will prevent the reorientation of the molecule to the reference inertia
              frame prior to the determination of the point group.

       --nocomshift
              This option will prevent shift of the center of mass of the molecule to the  origin
              prior to the determination of the point group.

       --savemos
              This  option  will cause INPUT to try to recover molecular orbitals from a previous
              calculation archived in the checkpoint file. If  found,  the  SCF  eigenvector  and
              other information will be stored to file 42.

       The input program searches through the default keyword path (first INPUT and then DEFAULT)
       for the following keywords:

       LABEL = string
              This is a descriptive label for the calculation.  There is no default.

       NORMBASIS = boolean
              If NORMBASIS=YES, the molecular orbital coefficients of the occupied  orbitals  are
              given  in  terms  of  normalized contracted basis functions.  This should always be
              true.  The default is true.

       PRIMNORM = boolean
              If PRIMNORM=YES, the  contraction  coefficients  of  the  D,  F,  and  G  primitive
              functions  that are input should be the ones corresponding to the normalized D(XX),
              F(XXX) and G(XXXX) primitives.  All of the basis sets  provided  with  Psi  require
              that this be true.  The default is true.

       SUBGROUP = string
              This  is  the  subgroup  to be used in the calculation.  For the C1 point group use
              string = C1; for Cs use CS; for Ci use CI; for C2 use C2; for C2h use C2H; for  C2v
              use C2V; and for D2 use D2; There is no default.

       UNIQUE_AXIS = string
              This  keyword  specifies  which  axis  in  the  original (before the principal axis
              reorientation) coordinate system should  be  chosen  as  the  unique  axis  in  the
              subgroup specification. For example, if one wants to perform a calculation on a D2h
              molecule in C2v symmetry, one has to specify which of the  three  C2  axes  has  to
              serve as the unique axis.  There's no default.

       UNITS = string
              If string is BOHR, then the GEOMETRY array is in bohr.  If string is ANGSTROM, then
              the GEOMETRY array is in angstoms.  The default is BOHR.

       GEOMETRY = array
              The array is a vector of cartesian coordinates of EACH atom.  Each element of  this
              vector is another vector in the form ( atom_name x y z).  There is no default.

       ZMAT = array
              The  array  is a Z-matrix for the molecule.  Each element of this vector is another
              vector in the general form (  atom_name  atom1  bond_distance  atom2  valence_angle
              atom3  torsional_angle).  The first three atoms don't require all of the parameters
              to be specified There is no default.

       PUREAM = boolean
              If boolean is TRUE, then shells with pure angular momentum will be used.  Thus, a D
              shell  will have five function, a F shell will have seven functions, a G shell will
              have nine functions, etc.  The default is false.

       BASIS = string/string_vector
              If basis set is given as a single string, the same basis set will be used  for  all
              atoms. Basis set for EACH atom can be specified in a one-dimensional string vector,
              however, user must be careful, since only basis sets for unique atoms will be  read
              from  the  vector.   Basis  set for each element type can be specified analogously,
              however each element of the basis set vector must be a  vector  consisting  of  two
              elements: element name and basis set name.  There is no default.

       BASIS_FILE = string
              This  keyword  specifies the name of an alternate file to be searched for basis set
              information. Either an absolute path to the file or a path relative to the  current
              directory  can  be  used.  If  the  string  is terminated by "/" (only directory is
              specified) then the default file name "basis.dat" will be appended.

       NO_REORIENT = boolean
              This keyword is a hack to  give  user  more  control  in  certain  situations  when
              reorientation  into  the  principal frame leaves some symmetry elements undetected.
              When set to TRUE, the program will skip this  reorientation  step.  The  user  then
              becomes  responsible for providing an initial orientation that is oriented properly
              for all symmetry elements to be detected. This can be tricky with Z-matrices, hence
              only experts should use this keyword.

       KEEP_REF_FRAME = boolean
              When  this  keyword  is  set to true Psi will keep track of the original coordinate
              frame, i.e. the coordinate frame right after the center of mass  shift  and  before
              the  reorientation  into  the principal frame. That frame is called reference frame
              and, in general, is different from the canonical coordinate frame  adopted  at  the
              end  of input run and used for computations by all Psi modules programs henceforth.
              The information about the reference frame thus need to be stored in the  checkpoint
              file if Psi modules (such as CINTS) need to transform their frame-dependent results
              (such as forces on the nuclei) into  the  original  reference  frame  for  external
              programs  to  use.   This  keyword becomes useful in finite difference computations
              where  changes  in  point  group  may  cause  the  molecule  to  reorient  -   when
              KEEP_REF_FRAME  is  set to TRUE all gradients in FILE11 will be printed in the same
              coordinate frame.

       PRINT = integer
              This controls the amount of information to be printed out. The greater the number -
              the more information gets printed. Default (PRINT = 1) should be enough for routine
              use.

BASIS SETS

       The input program searches through the BASIS keyword path for the basis  set  information.
       It  first  searches  through  the user's file, then searches through a file in the working
       directory (if one exists), and then through a user specified basis file specified  by  the
       BASIS_FILE  keyword  (if  any).   Finally, it searches through the file in the Psi library
       directory.  The name of the basis set which is searched for is obtained by  appending  the
       atom name to the basis name with a ':' inbetween.  The format of the basis set information
       is best understood by looking in the file.

STANDARD BASIS SETS

       Psi can use use standard basis sets which are provided in a file named in the Psi  library
       directory.   Many  of the basis set names contain nonalphanumeric characters.  These names
       must be surrounded by `"'.

       STO                      This gets the STO-3G basis set which is available  for  hydrogen-
                                argon.   The STO-3G basis sets for the atoms sodium-argon contain
                                a D function.

       DZ                       This gets double zeta  (DZ)  basis  set,  which  is  (4s/2s)  for
                                hydrogen,  (9s5p/4s2p)  for  boron-fluorine, and (11s7p/6s4p) for
                                aluminum-chlorine.

       (4S/2S)                  This gets a DZ basis set for hydrogen.

       (9S5P/4S2P)              This gets a DZ basis set for boron-fluorine.

       (11S7P/6S4P)             This gets a DZ basis set for aluminum-chlorine.

       DZP-OLD                  This is a DZ basis set with a  shell  of  polarization  functions
                                added.   The  exponents of these functions are the old value.  It
                                is available for hydrogen, boron-fluorine, and aluminum-chlorine.

       TZ-OLD                   The old triple zeta (TZ)  basis  set  is  (4s/3s)  for  hydrogen,
                                (9s5p/5s3p)  for  boron-fluorine,  and (11s7p/7s5p) for aluminum-
                                chlorine.  The TZ basis set is triple zeta in the  valence  only.
                                This  basis  is  provided for verification of old results; do not
                                use it.

       TZP-OLD                  This is the old TZ basis set with the old polarization  functions
                                added.    It  is  available  for  hydrogen,  boron-fluorine,  and
                                aluminum-chlorine.  This basis is provided  for  verification  of
                                old results; do not use it.

       (5S/3S)                  This gets a TZ basis set for hydrogen.

       (10S6P/5S3P)             This  gets  a  TZ  basis set for boron-neon.  The TZ basis set is
                                triple zeta in the valence only.

       (12S9P/6S5P)             This gets a TZ basis set for sodium-argon.  The TZ basis  set  is
                                triple zeta in the valence only.

       1P_POLARIZATION          This gets a set of polarization functions for hydrogen.

       1D_POLARIZATION          This  gets a set of polarization functions for boron-fluorine and
                                aluminum-chlorine.

       2P_POLARIZATION          This gets two sets of polarization functions for hydrogen.

       2D_POLARIZATION          This gets two sets of polarization functions  for  boron-fluorine
                                and aluminum-chlorine.

       1D_POLARIZATION          This gets a set of second polarization functions for hydrogen.

       1F_POLARIZATION          This  gets  a  set  of  second  polarization functions for boron-
                                fluorine and aluminum-chlorine.

       DZP                      This gets a (4S/2S) basis with a "1P_POLARIZATION"  function  for
                                hydrogen,  a  (9S5P/4S2P)  basis with a "1D_POLARIZATION" funtion
                                for lithium-flourine, a (11S5P/7S2P)  plus  two  even-tempered  p
                                functions for sodium and magnesium, and a (11S7P/6S4P) basis with
                                a "1D_POLARIZATION" function for aluminium-chlorine.

       TZ2P                     This gets a (5S/3S) basis with  "2P_POLARIZATION"  functions  for
                                hydrogen,  a  (10S6P/5S3P)  basis with "2D_POLARIZATION" funtions
                                for   boron-flourine,   and    a    (12S9P/6S5P)    basis    with
                                "2D_POLARIZATION" functions for aluminium-chlorine.

       DZ_DIF                   This gets a DZ basis with a diffuse s for hydrogen, and a diffuse
                                s and diffuse p for boron-flourine, and aluminum-chlorine.

       TZ_DIF                   This gets a TZ basis with a diffuse s for hydrogen, and a diffuse
                                s and diffuse p for boron-flourine, and aluminum-chlorine.

       DZP_DIF                  This  gets  the  DZP  basis  with a diffuse s for hydrogen, and a
                                diffuse  s  and  diffuse  p  for  boron-flourine,  and  aluminum-
                                chlorine.

       TZ2P_DIF                 This  gets  the  TZ2P  basis with a diffuse s for hydrogen, and a
                                diffuse  s  and  diffuse  p  for  boron-flourine,  and  aluminum-
                                chlorine.

       TZ2PF                    This  gets the TZ2P basis and adds "1D_POLARIZATION" for hydrogen
                                and "1F_POLARIZATION" for boron-flourine, and aluminum-chlorine.

       TZ2PD                    This gets the TZ2PF basis set for hydrogen.

       TZ2PF_DIF                This gets a TZ2PF  basis  and  adds  the  appropriate  s  diffuse
                                functions  for  hydrogen and s and p diffuse functions for boron-
                                flourine, and aluminum-chlorine.

       CCPVDZ                   This gets the segmentally contracted correlation consistent basis
                                set  cc-pVDZ,  which  is  (4s1p/2s1p)  for  hydrogen  and helium,
                                (9s4p1d/3s2p1d) for lithium  -  neon,  and  (12s8p1d/4s3p1d)  for
                                sodium and aluminum - argon.

       CCPVTZ                   This gets the segmentally contracted correlation consistent basis
                                set cc-pVTZ, which is (5s2p1d/3s2p1d) for  hydrogen  and  helium,
                                (10s5p2d1f/4s3p2d1f) for lithium - neon, and (15s9p2d1f/5s4p2d1f)
                                for sodium and aluminum - argon.

       CCPVQZ                   This gets the segmentally contracted correlation consistent basis
                                set  cc-pVQZ,  which  is  (6s3p2d1f/4s3p2d1f)  for  hydrogen  and
                                helium,  (12s6p3d2f1g/5s4p3d2f1g)  for  lithium   -   neon,   and
                                (16s11p3d2f1g/6s5p3d2f1g) for sodium and aluminum - argon.

       CCPV5Z                   This gets the segmentally contracted correlation consistent basis
                                set cc-pV5Z, which is (8s4p3d2f1g/5s4p3d2f1g)  for  hydrogen  and
                                helium,  (14s8p4d3f2g1h/6s5p4d3f2g1h)  for  beryllium - neon, and
                                (20s12p4d3f2g1h/7s6p4d3f2g1h) for aluminum - argon.

                                PLEASE NOTE: The correlation consistent basis sets cc-pVXZ  (X  =
                                D,  T,  Q,  5)  are  designed  for use with pure angular momentum
                                functions.

       AUGCCPVDZ                This gets the correlation consistent basis set aug-cc-pVDZ, which
                                is  the  cc-pVDZ  basis  set  augmented  with  optimized  diffuse
                                functions.  This is a diffuse (1s1p) set for hydrogen and  helium
                                and  a  diffuse  (1s1p1d)  set  for  lithium  - neon, sodium, and
                                aluminum - argon.

       AUGCCPVTZ                This gets the correlation consistent basis set aug-cc-pVTZ, which
                                is  the  cc-pVTZ  basis  set  augmented  with  optimized  diffuse
                                functions.  This is a  diffuse  (1s1p1d)  set  for  hydrogen  and
                                helium  and  a diffuse (1s1p1d1f) set for lithium - neon, sodium,
                                and aluminum - argon.

       AUGCCPVQZ                This gets the correlation consistent basis set aug-cc-pVQZ, which
                                is  the  cc-pVQZ  basis  set  augmented  with  optimized  diffuse
                                functions.  This is a diffuse (1s1p1d1f)  set  for  hydrogen  and
                                helium and a diffuse (1s1p1d1f1g) set for lithium - neon, sodium,
                                and aluminum - argon.

       AUGCCPV5Z                This gets the correlation consistent basis set aug-cc-pV5Z, which
                                is  the  cc-pV5Z  basis  set  augmented  with  optimized  diffuse
                                functions.  This is a diffuse (1s1p1d1f1g) set for  hydrogen  and
                                helium  and a diffuse (1s1p1d1f1g1h) set for beryllium - neon and
                                aluminum - argon.

       GCVDZ                    A general contracted basis set for  hydrogen,  for  which  it  is
                                (4s)/[2s], and for boron-neon for which it is (9s4p)/[3s2p].

       GCVTZ                    A  general  contracted  basis  set  for hydrogen, for which it is
                                (5s)/[3s], and for boron-neon for which it is (10s5p)/[4s3p].

       GCVQZ                    A general contracted basis set for  hydrogen,  for  which  it  is
                                (6s)/[4s], and for boron-neon for which it is (12s6p)/[5s4p].

       GCV1P                    This  gets  one  P  polarization shell for hydrogen (for use with
                                GCVDZ).

       GCV2P                    This gets two P polarization shells for hydrogen  (for  use  with
                                GCVTZ).

       GCV3P                    This  gets three P polarization shells for hydrogen (for use with
                                GCVQZ).

       GCV1D                    This gets one D polarization shell for  hydrogen  (for  use  with
                                GCVTZ) and boron-neon (for use with GCVDZ).

       GCV2D                    This  gets  two  D polarization shells for hydrogen (for use with
                                GCVQZ) and boron-neon (for use with GCVTZ).

       GCV3D                    This gets three D polarization shells  for  boron-neon  (for  use
                                with GCVQZ).

       GCV1F                    This  gets  one  F  polarization shell for hydrogen (for use with
                                GCVQZ) and boron-neon (for use with GCVTZ).

       GCV2F                    This gets two F polarization shells for boron-neon (for use  with
                                GCVQZ).

       GCV1G                    This  gets  one G polarization shell for boron-neon (for use with
                                GCVQZ).

       GCV1DPURE                This is GCV1D with pure angular momentum explicitly turned on.

       GCV2DPURE                This is GCV2D with pure angular momentum explicitly turned on.

       GCV3DPURE                This is GCV3D with pure angular momentum explicitly turned on.

       GCV1FPURE                This is GCV1F with pure angular momentum explicitly turned on.

       GCV2FPURE                This is GCV2F with pure angular momentum explicitly turned on.

       GCV1GPURE                This is GCV1G with pure angular momentum explicitly turned on.

       GCVDZP                   A general contracted basis set for  hydrogen,  for  which  it  is
                                (4s1p)/[2s1p],    and   for   boron-neon,   for   which   it   is
                                (9s4p1d)/[3s2p1d].

       GCVTZP                   A general contracted basis set for  hydrogen,  for  which  it  is
                                (5s2p1d)/[3s2p1d],   and   for   boron-neon,   for  which  it  is
                                (10s5p2d1f)/[4s3p2d1f].

       GCVQZP                   A general contracted basis set for  hydrogen,  for  which  it  is
                                (6s3p2d1f)/[4s3p2d1f],   and  for  boron-neon  for  which  it  is
                                (12s6p3d2f1g)/[5s4p3d2f1g].

       DUNNING_RYDBERG_3S       This gets a Rydberg shell for boron-fluorine.

       DUNNING_RYDBERG_3P       This gets a Rydberg shell for boron-fluorine.

       DUNNING_RYDBERG_3D       This gets  a  Rydberg  shell  for  boron-fluorine  and  aluminum-
                                chlorine.

       DUNNING_RYDBERG_4S       This  gets  a  Rydberg  shell  for  boron-fluorine  and aluminum-
                                chlorine.

       DUNNING_RYDBERG_4P       This gets  a  Rydberg  shell  for  boron-fluorine  and  aluminum-
                                chlorine.

       DUNNING_RYDBERG_4D       This gets a Rydberg shell for boron-fluorine.

       DUNNING_NEGATIVE_ION_2P  This  gets  a  diffuse  shell  for  boron-fluorine  and aluminum-
                                chlorine.

       WACHTERS                 This gets a (14s11p6d/10s8p3d) basis set for  potassium,scandium-
                                zinc.

       321G                     This gets a 3-21G basis set for hydrogen-argon.

       631G                     This gets a 6-31G basis set for hydrogen-argon.

       6311G                    This gets a 6-311G basis set for hydrogen-neon.

       631GST                   This gets a 6-31G* basis set for hydrogen-argon.

       631PGS                   This gets a 6-31+G* basis set for hydrogen-argon.

       6311PPGSS                This gets a 6-311++G** basis set for hydrogen-neon.

       PLUSS                    This gets a diffuse S (Pople) for hydrogen-argon.

       PLUSP                    This gets a diffuse P (Pople) for hydrogen-argon.

EXAMPLE

       The following input is for the water molecule:

         default: (
           )

         input: (
           basis = dzp
           geometry = ((o   0.0  0.00000000   0.00000000)
                       (h   0.0 -1.49495900   0.99859206)
                       (h   0.0  1.49495900   0.99859206))
           )

       The following input is equivalent to the above example:

         default: (
           )

         input: (
           basis = ( (o dzp)
                     (h dzp) )
           geometry = ((oxygen   0.0  0.00000000   0.00000000)
                       (hydrogen 0.0 -1.49495900   0.99859206)
                       (hydrogen 0.0  1.49495900   0.99859206))
           )

       The following is an example of Z-matrix specification

         default: (
           )

         input: (
           basis = ( (oxygen ccpv6z)
                     (hydrogen ccpv5z) )
           zmat  = ((x)
                    (o  1 1.0)
                    (h  2 0.995  1 127.75)
                    (h  2 0.995  1 127.75  3 180.0)
                   )
           )

BASIS SET EXAMPLE

       The  following  lines  input could be placed in an input file to redefine the hydrogen DZP
       basis set.  Note that double quotes must be  used  when  a  basis  set  name  has  special
       characters in it.

       basis: (
         % definition for hydrogen's DZP basis:
         hydrogen:dzp = (
           % inserts hydrogen:dz:
           (get "DZ")
           % uses pbasis.dat for polarization:
           (get "DUNNING_POLARIZATION")
           )
         % definition for hydrogen's DZ basis:
         hydrogen:dz = (
           % inserts hydrogen:"HUZINAGA-DUNNING_(9S/4S)":
           (get "HUZINAGA-DUNNING_(9S/4S)")
           )
         % definition for hydrogen's (9s/4s) basis:
         hydrogen:"HUZINAGA-DUNNING_(9S/4S)" = (
           (S (     19.2406     0.032828)
              (      2.8992     0.231208)
              (      0.6534     0.817238))
           (S (      0.1776     1.0))
           )
         )

FILES SUBSECTION EXAMPLE

       The following lines input could be placed in an input file to define an alternate location
       to look for basis set information.  Note that double quotes must be used when a string has
       special characters in it.

       input: (
         basis = (mydzp mydzp mydzp)
         geometry = ((o 0.0  0.00000000   0.00000000)
                     (h 0.0 -1.49495900   0.99859206)
                     (h 0.0  1.49495900   0.99859206))
           %  I like to keep everything in my chem applications
           %  sub directory.
           %  Basis set is in
           %    /home/general/user/chem/my_very_own.basis
         basis_file = "/home/general/user/chem/my_very_own.basis"
         )

       input: (
         basis_file = "/home/general/user/basis/dzp_plus_diff/"
           %  I like to keep everything in it's own directory.
           %  Basis set is in
           %    /home/general/user/basis/dzp_plus_diff/basis.dat
         basis = dzpdiff
         geometry = ((o 0.0  0.00000000   0.00000000)
                     (h 0.0 -1.49495900   0.99859206)
                     (h 0.0  1.49495900   0.99859206) )
         )

LAST THINGS

       This  program  has been written by Edward F. Valeev, Dr. Justin T. Fermann, and Timothy J.
       Van Huis.  Authors would like to thank Dr. T. Daniel Crawford and Rollin A. King for help.
       Any problems should be e-mailed to evaleev@schroedinger.ccqc.uga.edu.

                                          Psi Release 3                                  input(1)