The Integral Transformation Program

Revision: 1.8 Date: 1997/08/14 14:14:00


Table of Contents

 
                                  PREFACE
                                  _______
 
    This  manual describes the ATMOL Transformation 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.   Property.
                         12.   Service.
 
 
 
 
 
 
                             TABLE OF CONTENTS
                             _________________
 
 
    1.   Introduction.                                               1
    2.   The First Line of Data.                                     2
    3.   The TITLE Directive.                                        2
    4.   The SIZE Directive.                                         2
    5.   The ACCURACY Directive.                                     3
    6.   The SORT Directive.                                         3
    7.   The MFILE Directive.                                        3
    8.   The SFILE Directive.                                        4
    9.   The FFILE Directive.                                        4
   10.   The PASS Directive.                                         5
   11.   The VECTORS Directive.                                      5
   12.   The ACTIVE Directive.                                       6
   13.   The FROZEN Directive.                                       6
   14.   The DIPOLE Directive.                                       8
   15.   The PHAM Directive.                                         8
   16.   The BYPASS Directive.                                       8
   17.   The ENTER Directive.                                        9
   18.   The RESTART Directive.                                      9
   19.   Error Monitoring.                                          10
   20.   Specimen Jobs.                                             11
   21.   References.                                                13
 
 
 

Introduction


 
    The ATMOL program for the transformation of 1 and 2-electron  integrals
over atomic orbitals (AOs) to the corresponding set over molecular orbitals
(MOs) is described. To invoke the Transformation program on  the  Cyber-205
at UMRCC, use the following JCL:
 
        PATTACH,ATMOL.
        TRAN.
 
    By default the program will request  3  large  pages  of  main  memory,
although  this  can  be  increased  by means of the pre-directives LPAGE or
MEMORY [1]. Very large cases can be run in the default  memory  allocation,
but  at  the  cost  of many passes of integral files, and a general loss of
efficiency. The  memory  required  to  accomplish  a  transformation  is  a
function  of  the  number  of AOs, the number of active MOs (see the ACTIVE
directive below), the blocking factor used for the SORTFILE (see  the  SORT
directive  below) and the number of passes of the AO integral file required
in the Yoshimine [2] sort procedure (see the PASS directive below).
 
    Data  input  and  printed  output  are  on  FORTRAN  streams  5  and  6
respectively. These streams need not normally be mentioned in the JCL.
 
    The  following  datasets  will  be  used  by the program, and should be
mentioned in the JCL, in REQUEST, ATTACH, MFLINK or GETFEP commands:
 
    MAINFILE: A dataset containing the 2-electron integrals over AOs may be
assigned using any ATMOL file name (AFN). The programs INTEGV or INTEGW [3]
will normally have been used to generate this dataset. The MFILE  directive
(see  below) may be used to specify the MAINFILE, but in default it will be
assumed to be on ED2.
 
    SECONDARY MAINFILE:  Partially  transformed  2-electron  integrals  are
output to a dataset referred to as the SECONDARY MAINFILE, and the user may
direct this dataset to any ATMOL  file,  using  the  SFILE  directive  (see
below).  In default, the file will be assigned as ED4. Care should be taken
if the user assigns the  SECONDARY  MAINFILE  with  the  same  AFN  as  the
MAINFILE.  The  SECONDARY  MAINFILE  should not be allowed to overwrite the
MAINFILE except where the latter can be sorted in one  pass.  The  MAINFILE
should  not  be  overwritten  if  it  is  proposed  to  perform  a  2-index
transformation of a Fock operator involving  frozen  MOs  (see  the  FROZEN
directive  below). An approximation to the length of the SECONDARY MAINFILE
can be calculated as S=2*L*R, where L defines the length of the MAINFILE in
ATMOL  blocks,  and R=NACT/NBASIS, with NACT and NBASIS being the number of
active MOs  (see  the  ACTIVE  directive  below)  and  the  number  of  AOs
respectively.
 
    FINAL MAINFILE: Fully transformed 2-electron integrals over the MOs are
output to a dataset referred to as the FINAL MAINFILE,  and  the  user  may
direct  this  dataset  to  any  ATMOL  file, using the FFILE directive (see
below). In default the file will be assigned as ED6. The FINAL MAINFILE may
overwrite  the  MAINFILE,  unless  it  is  proposed  to  perform  a 2-index
transformation of a Fock operator involving frozen MOs. The FINAL  MAINFILE
should not be allowed to overwrite the SECONDARY MAINFILE unless the latter
can be sorted in one pass. The approximate size of the  FINAL  MAINFILE  is
L*(R**2) blocks.
 
    SORTFILE: A dataset normally assigned with the  VSOS  local  file  name
(LFN) SORT will be used as a scratchfile during sorting of the MAINFILE and
the SECONDARY MAINFILE. The VSOS LFN of the SORTFILE can  be  specified  by
means  of the SORT directive described below, as can the blocking factor of
this dataset. The latter has considerable bearing on  the  efficiency  with
which  it  is processed. An approximation to the length of the SORTFILE can
be computed as the greater of 2*L/NPASS1  or  S/NPASS2,  where  NPASS1  and
NPASS2  denote  the  number of passes required to sort the MAINFILE and the
SECONDARY MAINFILE respectively.
 
    DUMPFILE: The file used by  the  Gaussian  integrals  program  for  the
output  of 1-electron integrals over the AOs can be assigned using any AFN.
In default it will be assigned as ED3. The DUMPFILE is used as a source  of
MO  coefficients (produced by the SCF program [4], for example), 1-electron
integrals over AOs, and for output of dump control  information  to  enable
restarts,  and  for  output  of 1-electron integrals over the MOs. The user
should take every precaution to prevent overwriting of the DUMPFILE.
 

The First Line of Data


The syntax of the first line of data is:
    NBASIS IBLKD [ DDUMP [ INTSEC ] ]
where
NBASIS
This is an integer specifying the number of basis functions, as defined at integral evaluation. The maximum allowed value is 255.
IBLKD
This is an integer specifying the number of the starting block of the DUMPFILE.
DDUMP
This is a string specifying the ATMOL filename of the DUMPFILE. If this parameter is omitted, the DUMPFILE will be assumed to be ED3.
INTSEC
This is an integer specifying the section number of the 1-electron integrals. By default it is assumed that the 1-electron integrals reside on section 192. Note that if this parameter is specified DDUMP should be specified also.
The remainder of the data consists of directives. Some restrictions have been imposed on the order in which the directives may be presented, the recommended order being as follows (not all directives need be used).

The TITLE Directive

 
    Allows the user to define an  80  character  title  for  the  run,  and
extends  over two lines. The first line consists of the string TITLE in the
first data field, the second line comprises the title.
 
    example:
 
      TITLE
      H2O - TRANSFORMATION
 
The SIZE Directive
 
    The  SIZE directive may be used to overide the previous SIZE assignment
of the DUMPFILE as given by the Integrals [3] or SCF  [4]  program.  It  is
read to TEXT,ISIZE in format (A,I).
 
    TEXT   should be set to the character string SIZE.
 
    ISIZE  specifies the maximum size (in blocks) of the DUMPFILE.
 
The ACCURACY Directive
 
    This directive is read to TEXT,K in the format (A,I).
 
    TEXT   should be set to the character string ACCURACY.
 
    K      A threshold factor ACC  =  10**(-K)  is  computed,  and  if  the
absolute  value of a transformed 2-electron integral is less than ACC, that
integral will not be output to the FINAL MAINFILE. A factor ACC1 =  ACC/100
is  also  computed,  and  if  the absolute value of a partially transformed
2-electron integral is less than ACC1, that integral will not be output  to
the SECONDARY MAINFILE.
 
    The  ACCURACY  directive may be omitted, when the default value K=10 is
assumed. The smaller the value of K, the shorter will be the  size  of  the
SECONDARY  and  FINAL MAINFILE, and the shorter the computation time in the
second phase of the 4-index transformation.
 
The SORT Directive
 
    This directive is read to TEXT,KSIZE,ATEXT in the format (A,I,A).
 
    TEXT   should be set to the character string SORT, (  BLKSIZE  is  also
acceptable).
 
    KSIZE  specifies  the  blocking factor (in units of ATMOL blocks) to be
used in data transfers involving the SORTFILE. The maximum blocking  factor
is 24 (12K words), and if the user specifies greater than this, the program
adjusts the value back to the maximum. The larger the blocking factor,  the
more  efficiently  will  the  sort phases of the program operate. However a
large KSIZE value may lead to  many  passes  being  required  to  sort  the
MAINFILE  or SECONDARY MAINFILE, or to a large main memory allocation being
required. For further discussion, see the PASS directive below.
 
    ATEXT  may be used to specify the VSOS LFN of the SORTFILE. If omitted,
the default ATEXT=SORT will be assumed.
 
The MFILE Directive
 
    This  directive  is  used  to  define the location of the MAINFILE. The
syntax has been given in the description of the ATMOL SCF program [4].
 
    example 1:
 
      MFILE
      ED2
      75
      0
 
    example 2:
 
    Omission of the MFILE directive is equivalent to:
 
      MFILE
      ED2
      1
      0
 
The SFILE Directive
 
    This directive is used to specify  the  destination  of  the  partially
transformed  2-electron  integrals, the SECONDARY MAINFILE, and consists of
four lines. The first line conists of the text  SFILE  in  the  first  data
field,  the  syntax  for  the  remaining three lines being as for the MFILE
directive above.
 
    example 1:
 
      SFILE
      ED2 ED3
      1 80
      101 0
 
    The  first  100  blocks of the SECONDARY MAINFILE will be routed to ED2
commencing at block 1, while the remainder will be routed to ED3 commencing
at block 80.
 
    example 2:
 
    Omission of the SFILE directive is equivalent to:
 
      SFILE
      ED4
      1
      0
 
The FFILE Directive
 
    This directive  is  used  to  specify  the  destination  of  the  fully
transformed  2-electron integrals, the FINAL MAINFILE, and consists of four
lines. The first line consists of the character string FFILE in  the  first
data  field, the syntax of the remaining three lines being as for the MFILE
or SFILE directives above.
 
    example 1:
 
      FFILE
      ED5 ED6
      1 1
      4001 0
 
    example 2:
 
    Omission of the FFILE directive is equivalent to:
 
      FFILE
      ED6
      1
      0
 
The ADAPT Directive

    This directive provides a means to transform the AO basis to a
symmetry adapted basis. The directive is read to TEXT, ISECT.

    TEXT  should be set to the literal string ADAPT.

    ISECT should be set to the section number where the transformation
matrix will be stored.

The CURTAIL Directive

The CURTAIL directive limits the first index of transformation. The syntax of the CURTAIL directive is:

    CURTAIL NCURT
Where NCURT is an integer specifying the upper limit of the first index.

The DISP Directive

The DISP directive causes tran to produce integrals needed in a dimer dispersion calculation (ignoring exchange). The total orbital space is divided in two parts each of which may contain upto 255 orbitals. The syntax of the DISP directive is:

    DISP NOCCA NBASA NOCCB NBASB
where
NOCCA, and NOCCB
NOCCA and NOCCB are integers specifying the number of occupied orbitals on monomer A and monomer B respectively.
NBASA, and NBASB
NBASA and NBASB are integers specifying the sizes of the orbital spaces on monomer A and monomer B respectively.
NOTE: The DISP directive causes tran to label the transformed integrals in a funny way that can be recognised by intacat only. When running intacat use disp on the input card.

The PASS Directive

 
    This directive is read to TEXT,NPASS1,NPASS2 in format (A,2I).
 
    TEXT   should be set to the character string PASS.
 
    NPASS1 specifies the minimum number of passes of the  MAINFILE  in  the
first phase of the 4-index transformation.
 
    NPASS2 specifies the minimum number of passes of the SECONDARY MAINFILE
in the second phase of the 4-index transfomation.
 
    In the absence of a PASS directive the program will  use  the  smallest
number of passes possible in both phases. However, the size of the SORTFILE
is inversely proportional to either NPASS1 or NPASS2, so multi-passing  may
be  necessary  if  only limited disc space is available. Note also that the
program forms a dump to enable restarts at the end of  each  pass,  so  the
more  passes,  the shorter the time interval between dumps. The main memory
required is a function of the number of sort passes, the  number  of  words
required to sort the MAINFILE being approximately:
 
          (NBASIS**2) * SQRT(KSIZE / NPASS1) * 13
 
where  KSIZE is the blocking factor of the SORTFILE (see the SORT directive
above), while the number of words required to sort the  SECONDARY  MAINFILE
is approximately:
 
          NBASIS * NACT * SQRT(KSIZE / NPASS2) * 13
 
    example:
 
      PASS 3 2
 
    Specifies  a  3  and 2 pass sort of the MAINFILE and SECONDARY MAINFILE
respectively.
 
The VECTORS Directive
 
    This directive is used to obtain  a  MO  coefficient  matrix  from  the
DUMPFILE and is read to TEXT,ISECV,VPRIN,APRIN,CPRIN in format (A,I,3A).
 
    TEXT   should be set to the character string VECTORS.
 
    ISECV  should be set to the section number on the DUMPFILE where the MO
coefficient matrix is to be found. This matrix will have  been  written  by
the SCF [4] or APSG [6]  programs,  or  perhaps  as  the  natural  orbitals
resulting from a Direct-CI [5] calculation.
 
    VPRIN,APRIN,CPRIN  may  be  set to one of the strings NOPRINT or PRINT,
and if the latter then printing of all, or the active, or  the  frozen  MOs
respectively  will  be  activated. These parameters can be omitted, when MO
printing will be omitted.
 
    If a CTRANS directive was used in the SCF run which  created  the  MOs,
the  data  associated  with the CTRANS directive will be retrieved from the
DUMPFILE.
 
    example:
 
      VECTORS 1 NOPRINT PRINT
 
    The MO coefficient matrix will be  retrieved  from  Section  1  of  the
DUMPFILE, and the active MOs will be printed.
 
The ACTIVE Directive
 
    This  directive  specifies those members of the MO set which are deemed
'active' in the 4-index transformation, so that integrals over MOs will  be
computed  and  output  to  the  FINAL  MAINFILE  only  if  all four MOs are
specified using the ACTIVE directive. The syntax of the directive has  been
described in the description of the ATMOL SCF program [4].
 
    example 1:
 
      ACTIVE
      3 4 5 6 8 7
      END
 
    MOs  3,4,5,6,8 and 7 are made active, they will be re-indexed 1,2,3,4,5
and 6 respectively, and the Direct-CI program will refer to the MOs in this
re-indexed convention.
 
    example 2:
 
      ACTIVE
      3 TO 6 8 7
      end
 
    This  example  shows the use of the string TO to abbreviate consecutive
sequences of integers, and is equivalent to example 1.
 
The FROZEN Directive

    This directive has been discarded. Its functionality has been replace
by the SPLICE or ONELEC directive.

The SPLICE or ONELEC Directive
 
    This directive allows a 2-index transformed Fock operator to be  routed
to  a  specific section of the DUMPFILE. Furthermore, this directive allows
the user to factor frozen doubly occupied MOs (such MOs retain their double
occupation  in  all  configurations  generated  by  the ATMOL Direct-CI [5]
program, for example) into the Fock Operator (F) where:
 
      F = H + 2 J[R] - K[R]
 
    H  denotes  usual  1-electron  operator  (sum  of  kinetic  and nuclear
attraction), R denotes the frozen shells density matrix, and J  and  K  are
coulomb and exchange matrices constructed therefrom.
 
    The first line is read to TEXT NSECT [ ALL ] [ PRINT ] in format (A,I,A,A).
 
    TEXT   should be set to the character string SPLICE, although ONELEC is
also acceptable.
 
    NSECT  specifies  the  section  number  on  the  DUMPFILE   where   the
transformed 1-electron integrals are to be placed. If omitted the integrals
are routed to section 198. If specified, NSECT must lie between 1 and 190.

    ALL    is a literal string specifying that all 1-electron integral should
be transformed and written to a normal (type 2) section. If NSECT is 0 then
the input 1-electron integral section is overwritten with the transformed 
integrals. 

    PRINT  is a literal string specifying that the transformed 1-electron 
integrals should be printed.
 
    Subsquent lines specify the frozen doubly occupied MOs as a sequence of
integers,  corresponding  to the MO ordering that came from the SCF program
[4]. The sequence can be abbreviated using the string TO, and is terminated
by a line containing the string END in the first datafield.
 
    example 1:
 
      SPLICE 87
      1 2
      3 4 5
      6
      END
 
    This  example routes the transformed 1-electron integrals to section 87
of the DUMPFILE. MOs 1 to 6 have been declared to be  doubly  occupied  and
frozen.
 
    example 2:
 
      SPLICE 87
      1 TO 6
      END
 
    This  example shows the use of the string TO to shorten the data input,
and is equivalent to example 1.
 
    example 3:
 
      SPLICE
      1 TO 5 7
      END
 
    This example assumes default  routing  of  the  transformed  1-electron
integrals, to section 198. MOs 1 to 5 and MO 7 will be frozen.
 
    example 4:
 
    The  SPLICE  directive  can be omitted, when no MOs will be frozen, and
the transformed 1-electron integrals will be routed to section 198  of  the
DUMPFILE. Omission is equivalent to:
 
       SPLICE
       END
 
The DIPOLE Directive
 
    The DIPOLE directive is read to TEXT,FX,FY,FZ in format (A,3F), and  is
used  to  incorporate  components  of  the  dipole moment operator into the
1-electron operator discussed under the FROZEN directive above.
 
    TEXT     should be set to the character string DIPOLE.
 
    FX,FY,FZ specify the scaling of the components  of  the  dipole  moment
operator in the perturbed Fock operator, according to:
 
        F = H + ( FX * X + FY * Y + FZ * Z ) * e
 
where  e  is  the  charge  of  the electron (-1 a.u.). The major use of the
directive is in the calculation of dipole polarizability with finite  field
calculations,  using  the  Direct-CI  program  [5].  Note  that the nuclear
repulsion energy will be altered by the transformation program  to  reflect
the energy of the nuclei in the applied field.
 
    example:
 
      DIPOLE 0.01 0.0 0.0
 
    This  example  specifies that an external perturbing field of 0.01 a.u.
be applied in the x-direction.
 
 
The PHAM Directive
 
    This  directive  consists  of  one line with the string PHAM in the the
first  datafield,  and  causes  printing  of  the  transformed   1-electron
operator.
 
The BYPASS Directive
 
    This   directive   is   used  to  by-pass  either  the  2-  or  4-index
transformation phase, and is read to TEXT,TPASS in format (2A).
 
    TEXT   should be set to the character string BYPASS.
 
    TPASS  should be set to one of the strings FOUR or  TWO,  depending  on
which phase of the transformation the user wishes to neglect.
 
 
The ENTER Directive
 
    This directive should be last presented, since it  causes  assembly  of
all  the  preceding  data,  and  execution of the transformation process to
commence. It is read to TEXT,ISECTD in format (A,I).
 
    TEXT   should be set to the character string ENTER.
 
    ISECTD specifies the section  number  on  the  DUMPFILE  where  restart
control  information  is  to be deposited. If omitted, when restart control
information will be routed to Section 203. If specified, ISECTD should  lie
between 1 and 190. It is normally specified only when more than one 4-index
transformation is running from the same DUMPFILE and MAINFILE concurrently,
when it is essential to set up a separate control block on the DUMPFILE for
each case.
 
    example:
 
      ENTER 140
 
    causes the 4-index transformation process to commence, restart  control
information being routed to section 140 of the DUMPFILE.
 
The RESTART Directive
 
    This  directive  is  used  instead  of  ENTER  for a job which has only
partially completed the 4-index transformation, and dumped. It is  read  to
TEXT,ISECTD in format (A,I).
 
    TEXT   should be set to the character string RESTART.
 
    ISECTD should  be  set to the same value as was used in the startup job
on the ENTER directive. If ISECTD was omitted on the ENTER directive of the
startup  job,  it should be omitted on the RESTART directive of the restart
job, when it will take the default value 203.
 
    For a restart to be possible,  the  MAINFILE,  SECONDARY  MAINFILE  and
FINAL MAINFILE should have been permanent files in the startup job, exactly
the same files being presented to the restart  job,  and  identical  MFILE,
SFILE  and FFILE directives should be used in the startup and restart jobs.
The SORTFILE need not be preserved between jobs. Suppose that in a  startup
job a PASS directive was issued of the form:
 
      PASS 3 3
 
and  the  job dumped after the first pass in phase 1. In the restart job it
is necessary to alter the PASS directive to take  account  of  the  already
completed first pass in phase 1, so a PASS directive of the form:
 
      PASS 2 3
 
should be presented in the restart job. However, if the number of passes is
calculated by the program, due account will  be  taken  of  the  number  of
passes accomplished in the startup job.
 
 
 

Error Monitoring


 
    A brief explanation of the possible ATMOL error codes is given below:
 
  Error Code   Explanation
  __________   ___________

           1   Illegal value for NATOMS. It should be greater than 0.
           3   Basisset is not closed under symmetry operations in the
               point group. I.e. space spanned by basisset is of different
               symmetry than the geometry of molecule.
          15   Illegal value for NBASIS. It should lie between 2 and 255.
          16   Directive unknown.
          32   The number of sections of the MAINFILE, or SECONDARY
               MAINFILE or FINAL MAINFILE as specified in a MFILE,
               SFILE or FFILE directive respectively, is invalid.
          40   An ENTER or RESTART directive appears before the VECTORS
               directive.
          42   AFN in MFILE, SFILE or FFILE directive not known.
          50   Invalid parameter in WIDTH pre-directive.
          53   The ACTIVE directive appears before the VECTORS directive.
          61   Index block of DUMPFILE 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 [7].
          63   A DUMPFILE 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 DUMPFILE.
          65   A DUMPFILE 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.
          70   The SIZE directive specifies a maximum size less
               than the current size of the DUMPFILE.
          71   An attempt has been made to expand the DUMPFILE beyond
               its maximum size (as specified by a SIZE directive).
          72   An attempt has been made to overwrite a Section on
               the DUMPFILE with a Section of greater length.
          80   No active MOs have been specified.
          83   Invalid parameter on the BYPASS directive.
          88   Invalid number of passes (NPASS1, NPASS2) specified by the
               PASS directive. NPASS1 and NPASS2 must be greater than 0.
         666   End of file condition detected on FORTRAN stream 5.
               The program expects more data.
         704   Eigenvectors obtained by the VECTORS directive are
               incompatible with the value of NBASIS.
         710   Invalid MO specified in the ACTIVE directive.
         711   Invalid MO specified in the SPLICE directive.
         888   Insufficient space on the SECONDARY MAINFILE.
         889   Insufficient space on the FINAL MAINFILE.
         999   Insufficient main memory for the program to continue.
        3333   AFN not recognized in the FILE pre-directive.
 
 

Specimen Jobs


 
    The following examples do  not  illustrate  all  the  features  of  the
Transformation program, only a guide is intended.
 
    Specimen Job 1:
 
    This  example  is  based  on  the  H2O  monomer.  Omission of the MFILE
directive causes the program to read  AO  2-electron  integrals  from  ED2,
while  omission  of  SFILE  and  FFILE  directives will cause the SECONDARY
MAINFILE and FINAL MAINFILE to be routed to ED4 and ED6  respectively.  The
DUMPFILE  is  assumed  to be on ED3, and closed shell SCF vectors are taken
from section 1 [4]. MOs 2 to 25 are active, while the oxygen 1s inner shell
MO  is frozen and incorporated into the Fock operator. The latter is routed
to section 198 of the DUMPFILE by default.
 
     /*JOB JOBNAME,ACCOUNT,ST=(C20,LP=3,WS=512),PW=PASSWORD,TI=25,C=B
     PATTACH,ATMOL.
     ATTACH,ED2V,ED3V,ACC=RW.
     REQUEST,SORT.
     REQUEST,ED4,RT=U.
     REQUEST,ED6V,RT=U.
     TRAN.
     DEFINE,ED6V.
     ####S
     FILE ED2 ED2V ED3 ED3V ED6 ED6V
     25 1
     TITLE
     (H2O) TRANSFORMATION 24 ORBITALS 1 CORE
     VECTORS 1
     ACTIVE PRINT
     2 TO 25
     END
     SPLICE
     1
     END
     PHAM
     ENTER
     ####S
 
 
    Specimen Job 2:
 
    This example is based on the H2O dimer. As before, the default settings
are used to route the 1- and 2-electron transformed integrals. Closed shell
SCF  vectors from section 1 of the DUMPFILE are used, as illustrated in the
dimer example [4]. The active MOs are 3 to 82. The 2 oxygen 1s inner  shell
MOs are frozen, and the two highest energy virtual MOs are omitted from the
ACTIVE list. Note that the blocking factor of the SORTFILE has been set  at
its  maximum.  User  attention  is  drawn  to  the  specific routing of the
datasets SORT, ED4 and DIMED6(ED6) to PACK01  and  PACK04,  which  are  the
scratch discs on the UMRCC Cyber-205 system.
 
     /*JOB JOBNAME,ACCOUNT,ST=(C20,LP=6,WS=900),PW=PASSWORD,TI=320,C=C
     PATTACH,ATMOL.
     ATTACH,DIMED2,DIMED3,ACC=RW.
     REQUEST,SORT/15000,PACK=PACK04.
     REQUEST,ED4/20000,PACK=PACK01,RT=U.
     REQUEST,DIMED6/9200,PACK=PACK04,RT=U.
     TRAN.
     DEFINE,DIMED6.
     ####S
     FILE ED2 DIMED2 ED3 DIMED3 ED6 DIMED6
     LPAGE 6
     84 1
     TITLE
     (H2O)2 TRANSFORMATION 80 ORBITALS (2 CORE+ 2 HVO)
     SORT 24
     VECTORS 1
     ACTIVE
     3 TO 82
     END
     SPLICE
     1 2
     END
     ENTER
     ####S
 
 
 

References


 
  [1] D. Moncrieff and V.R. Saunders, ATMOL-Introductory Notes.
  [2] M. Yoshimine, J. Comp. Phys., 11, 449, (1973);
                                    __
      P.S. Bagus, B. Liu, A.D. McLean and M. Yoshimine,
      Energy, Structure and Reactivity, edited by D.W. Smith and
      W.B. McRae, (Wiley), 130, (1973);
      G.H.F. Diercksen, Theor. Chim. Acta, 33, 1, (1974);
                                           __
      S.T. Elbert, Numerical Algorithms in Chemistry : Algebraic
      Methods-LBL 8158, edited by C. Moler and I. Shavitt,
      (Lawrence Berkeley Laboratory, University of California,
      Berkeley), 129, (1978);
      V.R. Saunders and J. H. van Lenthe, Mol. Phys., 48, 923, (1983).
                                                      __
  [3] D. Moncrieff and V.R. Saunders, ATMOL-Gaussian Integrals Program.
  [4] D. Moncrieff and V.R. Saunders, ATMOL-SCF Program.
  [5] D. Moncrieff and V.R. Saunders, ATMOL-Direct-CI Program.
  [6] D. Moncrieff and V.R. Saunders, ATMOL-APSG Program.
  [7] CDC VSOS Manual, Form 60459410, Control Data Corporation;
      VSOS Reference Manual, NAT 208, University of Manchester
      Regional Computer Centre, (1985).