The Properties Program

Revision: 1.3 Date: 1997/08/14 14:14:00


Table of Contents




 
                                  PREFACE
                                  _______
 
    This  manual  describes  the  ATMOL  1-electron  Property  program,  as
implemented on the Cyber-205 at UMRCC. This document is one in a series  of
twelve, supporting the ATMOL packages on the Cyber-205.
 
 
                               ATMOL MANUALS
                               _____________
 
 
                          1.   Introduction.
                          2.   Allocator.
                          3.   Gaussian Integrals.
                          4.   Gaussian Library.
                          5.   SCF.
                          6.   APSG.
                          7.   Transformation.
                          8.   Direct CI.
                          9.   Mulliken Analysis.
                         10.   Graphical Analysis.
                         11.   Propertry.
                         12.   Service.
 
 
                             TABLE OF CONTENTS
                             _________________
 
 
    1.   Introduction.                                               1
    2.   The First Line of Data.                                     1
    3.   The TITLE Directive.                                        2
    4.   The PRINT Directive.                                        2
    5.   The CENTRES Directive.                                      2
    6.   The PROPERTY Directive.                                     3
    7.   The NUCLIDE Directive.                                      3
    8.   The OCCDEF Directive.                                       3
    9.   The RESTORE Directive.                                      4
   10.   The FIND Directive.                                         4
   11.   The ENTER Directive.                                        5
   12.   Error Monitoring.                                           6
   13.   Appendix A.                                                 7
   14.   Specimen Jobs.                                              8
   15.   References.                                                10



 

Introduction


 
    This program provides a 1-electron property analysis of  the  molecular
wavefunction.  To  invoke  the  program  on the Cyber-205 at UMRCC, use the
following JCL :
 
              PATTACH,ATMOL.
              PROP1E.
 
    In  default  the  program  will  request  3 large pages of main memory,
although this can be varied by the use of one of the  pre-directives  LPAGE
or MEMORY [1].
 
    The  data  input  is  read  into  FORTRAN stream 5, while the output is
routed to FORTRAN stream 6. These data streams need not be mentioned in the
JCL.
 
    The  following  data  sets  will  be used by the program, and should be
mentioned in the JCL, in REQUEST, ATTACH, MFLINK or GETFEP commands:
 
    SCRATCH FILE: A file to act as a scratch area for the PROPERTY program.
This data set should be assigned to ATMOL stream ED7.
 
    DUMP  FILE:  Is the data set used by the Gaussian Integrals program [2]
to  store  basis  set,  geometry  information  and  the  1-electron  atomic
integrals.  The  PROPERTY  program  extracts  from  this data set the eigen
vectors of the wavefunction under analysis.
 

The First Line of Data


 
    The first data line specified in the ATMOL  PROPERTY  program,  assigns
the  DUMP FILE to an ATMOL file and the block number at which the DUMP FILE
is to be read from. This  line  is  read  to  variables  TEXT,NBASIS,IBLKD,
DDDUMP using format (A,2I,A).
 
    TEXT    should  be  set  to  the character string VECT or NOVET, and is
responsible for specifying whether or not the DUMP FILE already contains  a
set  of  eigenvectors  over which the property integrals are to be computed
(Expectation value or Integral value).
 
    NBASIS  is an integer specifying the number of basis functions  defined
at integral evaluation time.
 
    IBLKD   is an integer specifying the starting block of the DUMP FILE.
 
    DDDUMP  is  tha  ATMOL  file name used to assign the DUMP FILE, a valid
file being ED0-ED6 or MT0-MT7. If DDDUMP is omitted  the  dataset  will  be
assigned to ATMOL file ED3.
 
    The  1-electron  properties  program  can  only  run with the DUMP FILE
created by the INTEGV integrals program [2].  Other  directives  after  the
above directive may be presented in any order, unless otherwise stated.
 
 
The TITLE Directive
 
    This directive allows the user to specify up to a maximum 80  character
string for a title in a job. The TITLE directive extends over 2 data lines,
the first line contains the character string TITLE in the first data field.
While the second line contains the required 80 character title.
 
   example :
 
       TITLE
       H2O ----- PROPERTIES RUN
 
The PRINT Directive
 
    The PRINT directive consists of character string PRINT or OUTPUT in the
first  data  field,  followed by one or more variables TAFN,TAOS,TMOS using
format (3A).
 
    TAFN     is the AFN of the DUMP FILE, which prints a  summary  of  DUMP
FILE.
 
    TAOS     should  be  set  to the character string AOS, which causes the
property integrals over the atomic orbitals to be printed.
 
    TMOS     should be set to the character string MOS,  which  causes  the
property integrals over the molecular orbital to be printed.
 
    The PRINT directive may be omitted, such that no integrals are printed.
 
   example :
 
       PRINT ED3 AOS
 
The CENTRES Directive
 
    This  directive  permits  the specification of additional (non-nuclear)
centres at which the properties are to be evaluated. The  first  data  line
consists  of  the  character  string  CENTRES  in  the  first  data  field.
Subsequent data lines are read to variables X,Y,Z,TAG using foramt (3F,A).
 
    X,Y,Z   are the Cartesian co-ordinates  of  an  additional  centre  (in
atomic units).
 
    TAG     is  a  name  (up to 8 non-blank characters) by which the centre
will subsequently be known. TAG may be omitted, when the system will supply
an ordinal default.
 
    The  final  line consists of the character string END in the first data
field. If the CENTRE directive apprears in the input data, it should  occur
before the PROPERTY directive.
 
   example :
 
       CENTRES
       -1.0 1.0 1.0 ATOM
       END
 
The PROPERTY Directive
 
    This directive is used to specify which molecular  1-electron  property
[3] is to be computed. The first data line consists of the character string
PROPERTY in the first data field.  Subsequent  data  lines,  the  'property
definition'  lines,  are  read  to  variables NPROP,TAGA,ISECT using format
(I,A,I).
 
    NPROP   is a code number of the property to be computed  (see  Appendix
A).
 
    TAGA    should  be  set  to  the TAG of one of the centres defined in a
GEOMETRY or GEOMGEN directive at integral evaluation time, or in a  CENTRES
directive.
 
    ISECT   is  the  section  number  of  the  DUMP FILE where the computed
property integrals are to be stored. If ISECT is omitted, the integrals are
not stored on the DUMP FILE.
 
    The  final  data line consists of the character string END in the first
data field. Only 170 property lines may be presented in any one job.
 
The NUCLIDE Directive
 
    This directive is used to re-define the nuclidic mass by  the  program,
which  by  default corresponds to the most abundant isotope. The first data
line consists of the character string NUCLIDE  in  the  first  data  field.
Subsequent lines are read to variables TAGB,CENMAS using format (A,F).
 
    TAGB    should be set to the TAG of a previously defined atomic centre.
 
    CENMAS  is the value of the nuclidic mass to be used for this centre.
 
    The  final  line consists of the character string END in the first data
field.
 
   example :
 
       NUCLIDE
       OXYGEN 17
       END
 
The OCCDEF Directive
 
    This  directive  permits  the  re-definition   of   molecular   orbital
occupation numbers when the program is operating in Expectation value mode.
The first data line consists of the character string OCCDEF  in  the  first
data  field.  Subsequent  data  lines  are  read  to FOCC,nMOS using format
(F,nI).
 
    FOCC    this F-format number should contain the occupation number of an
molecular orbital.
 
    MOS     this  is  an  integer  specifying  the  aforemention  molecular
orbital  assigned  with  a specific FOCC occupation. If a series of MOS are
used to specify the same occupation, and are contiguous, then the directive
TO made be used to link the series of molecular orbital numbers.
 
    The  occupation number lines are presented until all molecular orbitals
to be assigned a finite occupancy have been presented. The final data  line
consists of the character string END in the first data field.
 
   example :
 
       OCCDEF
       2.0 1 2 3 4 6
       1.0 5
       END
 
 may be shortend to:
 
       OCCDEF
       2.0 1 TO 4 6
       1.0 5
       END
 
    Any  orbital  omitted  will  be  assigned  zero  occupancy.  The OCCDEF
directive may be omitted, when occupation numbers from  the  eigen  vectors
section of the DUMP FILE will be used.
 
The RESTORE Directive
 
    This  directive  consists of a single data line read to variables TEXT,
ISECT using format (A,I).
 
    TEXT    should be set to the character string RESTORE.
 
    ISECT   is used to identify the section number of the DUMP FILE where a
set  of  eigenvectors may be found over which the property integrals are to
be computed.
 
   example :
 
       RESTORE 1
 
The RESTORE directive should only be used in Expectation value mode.
 
The FIND Directive
 
    This directive consists of a single data line containing the  character
string  FIND in the first data field. It is used when a previous incomplete
property evaluation is to be restarted using the information stored in  the
DUMP  FILE  specified  on  the  first  data  line.  If it appears, the FIND
directive must precede the PROPERTY directive.
 
The ENTER Directive
 
    This directive is used to cause  property  evaluation  to  commence  or
restart, and consists of a single data line containing the character string
ENTER in the first data field. The ENTER directive must appear, and must be
the last directive presented.
 
 

Error Monitoring


 
    A brief explanation of the possible ATMOL error codes is given below:
 
  Error Code   Explanation
  __________   ___________
 
          16   Directive unknown.
          50   Invalid parameter in the WIDTH pre-directive.
          61   Index of the DUMP FILE not in correct format.
          62   ATMOL block with invalid checksum has been read,
               or input/output error on ATMOL file. If the latter,
               a finite VSOS error code will be given whose
               explanation will be found in [4].
          63   A DUMP FILE Section number outside the allowed range
               of 1 to 190 has been specified.
          64   An attempt has been made to retrieve an undefined
               Section from the DUMP FILE.
          65   A DUMP FILE Section is of the wrong TYPE.
          67   Illegal search of an ATMOL file.
          68   Illegal character found in F-format data field.
          69   Illegal character found in I-format data field.
          71   An attempt has been made to expand the DUMP FILE
               beyond its maximum size.
          72   An attempt has been made to overwrite a Section
               on the DUMP FILE with a section of greater length.
         200   Atmol stream unknown.
         201   Illegal value for NBASIS.
         203   RESTORE directive appeared in Integral Evalualtion Mode.
         204   Retrieved Vectors are invalid.
         205   RESTORE directive not presented in Expectation Value Mode.
         206   Unknown TAG parameter specified in NUCLIDE directive.
         207   Maximum number of Properties exceeded.
         208   Maximum number of Centres exceeded.
         209   Illegal values of parameters on OCCDEF directive.
         210   Retrieved Vectors have undefined occupation numbers and an
               OCCDEF directive was not presented.
         211   Incorrect value for NBASIS.
         212   Illegal number of primitive Gaussians (0 < N < 1001).
         213   Unknown TAG parameter specified on a Property definition line.
         215   Illegal Property code specified on a Property definition
               line (0 < NPROP < 23).
         217   Insufficient core available to compute any properties.
         230   Incorrect property retrieved from DUMP FILE.
         290   Illegal number of nuclei.
         291   Illegal number of groups.
         292   Illegal number of orbitals (0 < N < 256).
         293   Incorrect number of orbitals.
         295   Exponent of primitive Gaussian is less than 10**(-8).
         296   Absolute value of contraction coefficient less than 10**(-8).
         297   Incorrect number of groups.
         666   End of file condition detected on FORTRAN stream 5.
               The program requires more data.
         999   Insufficient main memory for the program to continue.
        3333   AFN not recognized in the FILE pre-directive.
 
 

Appendix A


 
 Code Numbers for Molecular One-Electron Properties
 __________________________________________________
 
   Code Number                      Property
   ___________                      ________
 
         1                          Potential
         2                          Magnetic Shielding
         3                          Electric Field
         4                          Electric Field Gradients
         5                          Dipole Moments
         6                          Quadrupole Moments
         7                          Diamagnetic Susceptibities
         8                          Second Moments
         9                          Octupole Moments
        10                          Third Moments (Part A)
        11                          Third Moments (Part B)
        12                          Hexadecapole Moments
        13                          Fourth Moments (Even)
        14                          Fourth Moments (Odd)
        15                          Overlap
        16                          Planar Density
        17                          Line Density
        18                          Charge Density
        19                          Isotropic Coupling Constants
        20                          Anisotropic Coupling Constants
        21                          Angular Momentum (L)
        22                          L / (R**3)
 
 

Specimen Jobs


 
    Specimen Job 1
 
    The example shown below illustrates how the  PROPERTY  program  may  be
run.  The DUMP FILE ED3V, is generated via the INTEGV program [2]. The test
example is based on the  H2O  molecule,  the  evaluation  of  the  Magnetic
Shielding  (code  2) on the oxygen and hydrogen constituents is calculated.
Also the same property is calculated at  the  centre-of-mass  for  the  H2O
molecule, specified by the label 4.
 
     /*JOB JOBNAME,ACCOUNT,ST=(C20,LP=1,WS=256),PW=PASSWORD,TI=9,C=B
     REQUEST,ED7,RT=U.
     ATTACH,ED3V,ACC=RW.
     PATTACH,ATMOL.
     PROP1E.
     ####S
     LPAGE 1
     FILE ED3 ED3V
     VECT 25 1 ED3
     TITLE
     (H2O) PROP  (CAN ONLY USE PROP1E WITH INTEGV DUMP FILE)
     PRINT DUMP
     PROPERTY
     2 O1
     2 H1
     2 H2
     2 4
     END
     RESTORE 1 PRINT
     ENTER
     ####S
 
 
    Specimen Job 2
 
    This  example is again based on H2O. Here the property integrals of the
Electric Field Gradient, Charge Density and L/(R**3),  are  stored  on  the
DUMP FILE.
 
     /*JOB JOBNAME,ACCOUNT,ST=(C20,LP=1,WS=256),PW=PASSWORD,TI=9,C=B
     REQUEST,ED7,RT=U.
     ATTACH,ED3V,ACC=RW.
     PATTACH,ATMOL.
     PROP1E.
     ####S
     LPAGE 1
     FILE ED3 ED3V
     VECT 25 1 ED3
     TITLE
     (H2O) PROPERTY RUN
     PROPERTY
     4 H1 30
     4 H2 31
     4 O1 32
     18 H1 40
     18 H2 41
     18 O1 42
     22 H1 50
     22 H2 51
     22 O1 52
     END
     RESTORE 1
     ENTER
     ####S
 
 

References


 
  [1] D.Moncrieff and V.R. Saunders, ATMOL-Introductory Notes.
  [2] D.Moncrieff and V.R. Saunders, ATMOL-Integrals Program.
  [3] D.B. Neumann and J.W. Moskowitz, J. Chem. Phys., 49, 2056, (1968).
                                                       __
  [4] CDC VSOS Manual, Form 60459410, Control Data Corporation;
      VSOS Reference Manual, NAT 208, University of Manchester
      Regional Computer Centre, (1985).