Comput. chemistry archive/data exchange file format
- From: mark &$at$& crystal.uwa.oz.au (Mark C Favas)
- Subject: Comput. chemistry archive/data exchange file format
- Date: Tue, 15 Oct 91 15:14:37 WST
The Application of the STAR File Concepts
to the
Electronic Archiving and Exchange
of
Quantum Chemistry Data
_____
Syd Hall, Crystallography Centre, University of Western Australia, Nedlands,
AUSTRALIA 6009. Fx: +61 9 380 1014 Em: syd &$at$& crystal.uwa.oz.au
Mark Favas, Crystallography Centre, University of Western Australia, Nedlands,
AUSTRALIA 6009. Fx: +61 9 380 1014 Em: mark &$at$&
crystal.uwa.oz.au
Graham Chandler, Dept. of Chemistry, University of Western Australia, Nedlands,
AUSTRALIA 6009. Fx: +61 9 380 1005 Em: gsc &$at$& crystal.uwa.oz.au
-----
In recent months there has been considerable interest in the development of a
common format for the electronic exchange of quantum chemistry data. The
communications about exchange formats included details of the Crystallographic
Information File (CIF) which has been adopted by the International Union of
Crystallography (IUCr) for data exchange and publication submission, and the
recently published STAR File (Hall, JCICS, 31, 326-333) on which the CIF is
based. The requests for reprints and CIF/STAR software have prompted us to
prepare some examples of quantum chemistry data stored in STAR format, and to
also construct a sample data dictionary similar to that used for the CIF.
We present this material for discussion and comment. It is not intended to be
a specific proposal that quantum chemistry data always be exchanged in this
format, though, in the absence a superior approach, this may be worth
considering. Certainly there are advantages to using an exchange format that is
compatible with that of our crystallographic colleagues, as there are areas of
definite overlap. Readers are reminded that information about the CIF Core
dictionary 'cifdic.C91', the CIF access tool QUASAR and CIF validator tool
CYCLOPS are available by mailing 'sendcif &$at$& crystal.uwa.oz.au' and
including
the commands 'inquire' and 'help'.
Attached are a series of sample files. They are presented without discussion
of the STAR File syntax. Most readers will find that file structures are
sufficiently self-descriptive to make this unnecessary. Reprints of both the
CIF and STAR papers are available from any of the above if the reader wants
to obtain a more precise description of the syntax rules.
The attached files are:
(1) An example of basis set functions from the "Handbook of Gaussian Basis
Sets" by Poirier, Kari and Csizmadia (1985) in STAR File format. This
data file, and that in (2) and (3), contain the same basis sets. In this
example the data is expressed in its simplest and most verbose format in
which each basis set is stored in a separate data block. It is not sugg-
ested that this, or those in (2) and (3), are the preferred method of
storing basis sets; they are shown simply to illustrate the diversity of
formats that the STAR syntax provides. The multiple data blocks (i.e.
blocks of data preceded by 'data_*') used in this example provide enormous
flexibility for the individual definition of basis sets, but are less
efficient in terms of storage volume over (2) and (3) below.
(2) This is the identical data to (1) but the basis sets are placed in data
blocks for each atom type. The different basis sets for an atom type are
looped within within these data blocks. This data structure is less
flexible than (1) but more so than (3).
(3) Again, this is identical data to (1) but now all the gaussian basis sets
have been placed in a single data block. Basis sets are in nested loops
according to atom type and to function type. This data structure is the
most efficient in terms of storage volume but least in terms of data
flexibility [the addition of a new data item to any basis set (e.g. the
oxidation number) would require a change to all basis sets].
(4) The example files (1), (2) and (3) contain codes for source references and
comments for the basis sets. This file contains the references and comments
in STAR Format. The codes used here match those used in (1), (2) and (3).
Note that the STAR construction would have permitted the full reference
text and the comments to be included with the primary data [i.e. in files
(1), (2) or (3)] but this would significantly increase the volume of these
files.
(5) This file is a sample 'data name' dictionary which defines the data items
used in examples (1) to (4). Note that the format of the dictionary is also
a STAR file, with its own set of specialized data names (these are defined
at end of the file). The dictionary file serves a number of very important
purposes. It defines each data item so that it may be used for global data
exchange (there must be no ambiguity about the nature of the data used in
an exchange file) and it specifies the attributes of the data (e.g. data
type, numerical contraints, units, etc.). The latter is particularly useful
for the computer validation of data names and attributes. The program
CYCLOPS was used to validate the above files and the dictionary itself!
(6) This file contains data from an SCF run for the water molecule using the
program CADPAC. It is given here to illustrate how a wider diversity of
quantum chemistry data is stored in a STAR File. Note how the data names
are constructed in a hierarchical order according to their function. This
assists in their grouping in the file and in the dictionary. If the STAR
syntax was adopted for global data exchange by quantum chemists, data
names would need to be defined for all commonly used quantities. An
important spin-off of these definitions is that quantum chemistry would
then have a common set of 'standard data' items.
==============================================================================
(1) A sample of PKC basis sets as example 1 of a STAR format.
---------------------------------------------------------
data_GLOBAL
_basis_set_audit_history
;
91:10:05 Selected examples of the H, Li and Cu basis sets added from Appendix
G of Poirier, Kari and Csizmadia. These are identified in each basis
set by PKCn.n.n in the data block code preceded by the atom type. SRH.
91:10:06 Some refinements to the layout. SRH.
91:10:08 Some changes to data names. SRH.
91:10:10 Further changes to data names. SRH.
;
data_atomic_list
loop_
_basis_set_atomic_name
_basis_set_atomic_symbol
_basis_set_atomic_number
_basis_set_atomic_mass
hydrogen H 1 1.0079
Helium He 2 4.0026
Lithium Li 3 6.94
. . . .
Copper Cu 29 63.546
data_H_PKC_1.1.1
_basis_set_type_orbital Gaussian
_basis_set_contraction_scheme (2)->[2]
_basis_set_funct_per_contraction {1:}
_basis_set_source_exponent R44
_basis_set_atomic_energy -0.485813
loop_
_basis_set_function_exponent
_basis_set_function_coefficient
1.3324838E+01 1.0000000E+01
2.0152720E-01 1.0000000E+01
data_H_PKC_1.2.1
_basis_set_contraction_scheme (2)->[2]
_basis_set_funct_per_contraction {1:}
_basis_set_source_exponent R33
_basis_set_atomic_energy -0.485813
loop_
_basis_set_function_exponent
_basis_set_function_coefficient
1.3326990E+01 1.0000000E+01
2.0154600E-01 1.0000000E+01
data_H_PKC_1.14.1
_basis_set_contraction_scheme (2)->[1]
_basis_set_funct_per_contraction {2}
_basis_set_source_exponent R24
_basis_set_source_coefficient R24
_basis_set_comments_index C19
_basis_set_atomic_energy -0.485813
loop_
_basis_set_function_exponent
_basis_set_function_coefficient
1.3324800E-01 2.7440850E-01
2.0152870E-01 8.2122540E-01
data_H_PKC_1.23.1
_basis_set_contraction_scheme (3)->[2]
_basis_set_funct_per_contraction {2:1}
_basis_set_source_exponent R75
_basis_set_source_coefficient R75
_basis_set_comments_index C13,C19
_basis_set_atomic_energy -.0496979
loop_
_basis_set_function_exponent
_basis_set_function_coefficient
4.5018000E+00 1.5628500E-01
6.8144400E-01 9.0469100E-01
1.5139800E-01 1.0000000E+01
data_Li_PKC_3.1.1
_basis_set_contraction_scheme (4)->[4]
_basis_set_funct_per_contraction {1:}
_basis_set_source_exponent R44
_basis_set_atomic_energy -7.376895
loop_
_basis_set_function_exponent
_basis_set_function_coefficient
3.4856175E+01 1.0
5.1764114E+00 1.0
1.0514394E+00 1.0
4.7192775E-02 1.0
data_Li_PKC_3.9.1
# Note that this basis set contains repeated primitives.
_basis_set_contraction_scheme (9,4)->[3,2]
_basis_set_funct_per_contraction {7:2:1,3:1}
_basis_set_source_exponent R2
_basis_set_source_coefficient R98
_basis_set_comments_index C77
_basis_set_atomic_energy -7.431735
loop_
_basis_set_function_exponent
_basis_set_function_coefficient
921.271 0.001367 138.730 0.010425
31.9415 0.049859 9.35329 0.160701
3.15789 0.344604 1.15685 0.425197
0.44462 0.169468 0.44462 -0.222311
0.076663 1.116477 0.028643 1.0
1.488 0.038770 0.2667 0.236257
0.07201 0.830448 0.02370 1.0
data_Li_PKC_3.30.1
# Note that the p functions in this basis set have the same exponents
# as a sub-set of the s functions. The s and p functions have been
# listed separately. Note the repetition of the last three coefficients.
_basis_set_contraction_scheme (4,3)->[3,2]
_basis_set_funct_per_contraction {4:2:1,2:1}
_basis_set_source_exponent R77
_basis_set_source_coefficient R77
_basis_set_comments_index C91,C50
_basis_set_atomic_energy -7.419509
loop_
_basis_set_function_exponent
_basis_set_function_coefficient
1.09353D+02 1.90277D-02
1.64228D+01 1.30276D-01
3.59415D+00 4.39082D-01
9.05297D-01 5.57314D-01
5.40205D-01 -2.63127D-01
1.02255D-01 1.14339D+00
2.85645D-02 1.00000D+00
5.40205D-01 1.61546D-01
1.02255D-01 9.15663D-01
2.85645D-02 1.00000D+00
data_Cu_PKC_29.1.1
_basis_set_contraction_scheme (14,9,5)->[14,9,5]
_basis_set_funct_per_contraction {1:}
_basis_set_source_exponent R46
_basis_set_comments_index C4,C28,79
_basis_set_atomic_energy -1638.8759
loop_
_basis_set_function_exponent
_basis_set_function_coefficient
0.31025293E+06 1.0 0.46637712E+05 1.0 0.10652747E+05 1.0
0.30459213E+04 1.0 0.10115187E+04 1.0 0.37452120E+03 1.0
0.15089684E+03 1.0 0.64633174E+02 1.0 0.22117173E+02 1.0
0.93453475E+01 1.0 0.25692979E+01 1.0 0.10124632E+01 1.0
0.13828203E+00 1.0 0.48874680E-01 1.0
0.20336501E+04 1.0 0.48471107E+03 1.0 0.15802207E+03 1.0
0.60562742E+02 1.0 0.25387743E+02 1.0 0.11172029E+02 1.0
0.45361622E+01 1.0 0.18931355E+01 1.0 0.72779079E+00 1.0
0.53555631E+02 1.0 0.15101581E+02 1.0 0.50892342E+01 1.0
0.17406786E+01 1.0 0.51338127E+00 1.0
data_Cu_PKC_29.2.1
_basis_set_contraction_scheme (9,5,3)->[3,2,2]
_basis_set_funct_per_contraction {5:2:2,3:2,2:1}
_basis_set_source_exponent R29
_basis_set_source_coefficient R29
_basis_set_comments_index C2,C32
_basis_set_atomic_energy ?
loop_
_basis_set_function_exponent
_basis_set_function_coefficient
34677.9 0.00465 5275.88 0.03435 1217.27 0.15491
348.010 0.42041 111.982 0.47491 26.9098 0.30688
11.3757 0.76255 2.86660 0.50864 1.12305 0.73043
291.007 0.06501 67.1702 0.34925 19.7789 0.62468
5.25234 0.34606 1.54758 0.77927
17.0869 0.16185 4.26917 0.50524 1.02366 1.0
==============================================================================
(2) A sample of PKC basis sets as example 2 of a STAR format.
---------------------------------------------------------
data_GLOBAL
_basis_set_type_orbital Gaussian
_basis_set_audit_history
;
91:10:05 Selected examples of the H, Li and Cu basis sets added from Appendix
G of Poirier, Kari and Csizmadia. These are identified in each basis
set by PKCn.n.n in the data item _basis_set_primary_reference. SRH.
91:10:06 Some refinements to the layout. SRH.
91:10:08 Some changes to data names. SRH.
91:10:10 Further changes to data names. SRH.
;
data_hydrogen
_basis_set_atomic_name hydrogen
_basis_set_atomic_symbol H
_basis_set_atomic_number 1
_basis_set_atomic_mass 1.0079
loop_
_basis_set_contraction_scheme
_basis_set_funct_per_contraction
_basis_set_primary_reference
_basis_set_source_exponent
_basis_set_source_coefficient
_basis_set_comments_index
_basis_set_atomic_energy
loop_
_basis_set_function_exponent
_basis_set_function_coefficient
(2)->[2] {1:} PKC1.1.1 R44 . . -0.485813
1.3324838E+01 1.0000000E+01
2.0152720E-01 1.0000000E+01 stop_
(2)->[2] {1:} PKC1.2.1 R33 . . -0.485813
1.3326990E+01 1.0000000E+01
2.0154600E-01 1.0000000E+01 stop_
(2)->[1] {2} PKC1.14.1 R24 R24 C19 -0.485813
1.3324800E-01 2.7440850E-01
2.0152870E-01 8.2122540E-01 stop_
(3)->[2] {2:1} PKC1.23.1 R75 R75 C13,C19 -.0496979
4.5018000E+00 1.5628500E-01
6.8144400E-01 9.0469100E-01
1.5139800E-01 1.0000000E+01 stop_
data_lithium
_basis_set_atomic_name lithium
_basis_set_atomic_symbol Li
_basis_set_atomic_number 3
_basis_set_atomic_mass 6.94
loop_
_basis_set_contraction_scheme
_basis_set_funct_per_contraction
_basis_set_primary_reference
_basis_set_source_exponent
_basis_set_source_coefficient
_basis_set_comments_index
_basis_set_atomic_energy
loop_
_basis_set_function_exponent
_basis_set_function_coefficient
(4)->[4] {1:} PKC3.1.1 R44 . . -7.376895
3.4856175E+01 1.0
5.1764114E+00 1.0
1.0514394E+00 1.0
4.7192775E-02 1.0 stop_
# Note that the next basis set contains repeated primitives.
(9,4)->[3,2] {7:2:1,3:1} PKC3.9.1 R2 R98 C77 -7.431735
921.271 0.001367 138.730 0.010425
31.9415 0.049859 9.35329 0.160701
3.15789 0.344604 1.15685 0.425197
0.44462 0.169468 0.44462 -0.222311
0.076663 1.116477 0.028643 1.0
1.488 0.038770 0.2667 0.236257
0.07201 0.830448 0.02370 1.0 stop_
# Note that the p functions in this basis set have the same exponents
# as a sub-set of the s functions. The s and p functions have been
# listed separately. Note the repetition of the last three coefficients.
(4,3)->[3,2] {4:2:1,2:1} PKC3.30.1 R77 R77 C91,C50 -7.419509
1.09353D+02 1.90277D-02
1.64228D+01 1.30276D-01
3.59415D+00 4.39082D-01
9.05297D-01 5.57314D-01
5.40205D-01 -2.63127D-01
1.02255D-01 1.14339D+00
2.85645D-02 1.00000D+00
5.40205D-01 1.61546D-01
1.02255D-01 9.15663D-01
2.85645D-02 1.00000D+00 stop_
data_copper
_basis_set_atomic_name copper
_basis_set_atomic_symbol Cu
_basis_set_atomic_number 29
_basis_set_atomic_mass 63.546
loop_
_basis_set_contraction_scheme
_basis_set_funct_per_contraction
_basis_set_primary_reference
_basis_set_source_exponent
_basis_set_source_coefficient
_basis_set_comments_index
_basis_set_atomic_energy
loop_
_basis_set_function_exponent
_basis_set_function_coefficient
(14,9,5)->[14,9,5] {1:} PKC29.1.1 R46 . C4,C28,C79 -1638.8759
0.31025293E+06 1.0 0.46637712E+05 1.0 0.10652747E+05 1.0
0.30459213E+04 1.0 0.10115187E+04 1.0 0.37452120E+03 1.0
0.15089684E+03 1.0 0.64633174E+02 1.0 0.22117173E+02 1.0
0.93453475E+01 1.0 0.25692979E+01 1.0 0.10124632E+01 1.0
0.13828203E+00 1.0 0.48874680E-01 1.0
0.20336501E+04 1.0 0.48471107E+03 1.0 0.15802207E+03 1.0
0.60562742E+02 1.0 0.25387743E+02 1.0 0.11172029E+02 1.0
0.45361622E+01 1.0 0.18931355E+01 1.0 0.72779079E+00 1.0
0.53555631E+02 1.0 0.15101581E+02 1.0 0.50892342E+01 1.0
0.17406786E+01 1.0 0.51338127E+00 1.0 stop_
(9,5,3)->[3,2,2] {5:2:2,3:2,2:1} PKC29.2.1 R29 R29 C2,C32 ?
34677.9 0.00465 5275.88 0.03435 1217.27 0.15491
348.010 0.42041 111.982 0.47491 26.9098 0.30688
11.3757 0.76255 2.86660 0.50864 1.12305 0.73043
291.007 0.06501 67.1702 0.34925 19.7789 0.62468
5.25234 0.34606 1.54758 0.77927
17.0869 0.16185 4.26917 0.50524 1.02366 1.0 stop_
==============================================================================
(3) A sample of PKC basis sets as example 3 of a STAR format.
---------------------------------------------------------
data_GLOBAL
_basis_set_audit_history
;
91:10:05 Selected examples of the H, Li and Cu basis sets added from Appendix
G of Poirier, Kari and Csizmadia. These are identified in each basis
set by PKCn.n.n in the data item _basis_set_primary_reference. SRH.
91:10:06 A different looping structure to example 2. More concise but less
flexible to addition or deletion of data items. SRH.
91:10:08 Keep data names identical to other examples. SRH.
91:10:10 Further changes to data names. SRH.
;
data_Gaussian
loop_
_basis_set_atomic_name
_basis_set_atomic_symbol
_basis_set_atomic_number
_basis_set_atomic_mass
loop_
_basis_set_contraction_scheme
_basis_set_funct_per_contraction
_basis_set_primary_reference
_basis_set_source_exponent
_basis_set_source_coefficient
_basis_set_comments_index
_basis_set_atomic_energy
loop_
_basis_set_function_exponent
_basis_set_function_coefficient
hydrogen H 1 1.0079
# --------
(2)->[2] {1:} PKC1.1.1 R44 . . -0.485813
1.3324838E+01 1.0
2.0152720E-01 1.0 stop_
(2)->[2] {1:} PKC1.2.1 R33 . . -0.485813
1.3326990E+01 1.0
2.0154600E-01 1.0 stop_
(2)->[1] {2} PKC1.14.1 R24 R24 C19 -0.485813
1.3324800E-01 2.7440850E-01
2.0152870E-01 8.2122540E-01 stop_
(3)->[2] {2:1} PKC1.23.1 R75 R75 C13,C19 -.0496979
4.5018000E+00 1.5628500E-01
6.8144400E-01 9.0469100E-01
1.5139800E-01 1.0000000E+01 stop_ stop_
lithium Li 3 6.94
# -------
(4)->[4] {1:} PKC3.1.1 R44 . . -7.376895
3.4856175E+01 1.0
5.1764114E+00 1.0
1.0514394E+00 1.0
4.7192775E-02 1.0 stop_
# Note that the next basis set contains repeated primitives.
(9,4)->[3,2] {7:2:1,3:1} PKC3.9.1 R2 R98 C77 -7.431735
921.271 0.001367 138.730 0.010425
31.9415 0.049859 9.35329 0.160701
3.15789 0.344604 1.15685 0.425197
0.44462 0.169468 0.44462 -0.222311
0.076663 1.116477 0.028643 1.0
1.488 0.038770 0.2667 0.236257
0.07201 0.830448 0.02370 1.0 stop_
# Note that the p functions in this basis set have the same exponents
# as a sub-set of the s functions. The s and p functions have been
# listed separately. Note the repetition of the last three coefficients.
(4,3)->[3,2] {4:2:1,2:1} PKC3.30.1 R77 R77 C91,C50 -7.419509
1.09353D+02 1.90277D-02
1.64228D+01 1.30276D-01
3.59415D+00 4.39082D-01
9.05297D-01 5.57314D-01
5.40205D-01 -2.63127D-01
1.02255D-01 1.14339D+00
2.85645D-02 1.00000D+00
5.40205D-01 1.61546D-01
1.02255D-01 9.15663D-01
2.85645D-02 1.00000D+00 stop_ stop_
copper Cu 29 63.546
# ------
(14,9,5)->[14,9,5] {1:} PKC29.1.1 R46 . C4,C28,C79 -1638.8759
0.31025293E+06 1.0 0.46637712E+05 1.0 0.10652747E+05 1.0
0.30459213E+04 1.0 0.10115187E+04 1.0 0.37452120E+03 1.0
0.15089684E+03 1.0 0.64633174E+02 1.0 0.22117173E+02 1.0
0.93453475E+01 1.0 0.25692979E+01 1.0 0.10124632E+01 1.0
0.13828203E+00 1.0 0.48874680E-01 1.0
0.20336501E+04 1.0 0.48471107E+03 1.0 0.15802207E+03 1.0
0.60562742E+02 1.0 0.25387743E+02 1.0 0.11172029E+02 1.0
0.45361622E+01 1.0 0.18931355E+01 1.0 0.72779079E+00 1.0
0.53555631E+02 1.0 0.15101581E+02 1.0 0.50892342E+01 1.0
0.17406786E+01 1.0 0.51338127E+00 1.0 stop_
(9,5,3)->[3,2,2] {5:2:2,3:2,2:1} PKC29.2.1 R29 R29 C2,C32 ?
34677.9 0.00465 5275.88 0.03435 1217.27 0.15491
348.010 0.42041 111.982 0.47491 26.9098 0.30688
11.3757 0.76255 2.86660 0.50864 1.12305 0.73043
291.007 0.06501 67.1702 0.34925 19.7789 0.62468
5.25234 0.34606 1.54758 0.77927
17.0869 0.16185 4.26917 0.50524 1.02366 1.0 stop_ stop_
==============================================================================
(4) The Source References and Comments data in STAR format.
-------------------------------------------------------
data_GLOBAL
_basis_set_audit_history
;
91:10:10 Initial references keyed in from the reference list in Appendix A
pages 70 - 74 of Poirier, Kari and Csizmadia (Elsevier, 1985).
91:10:14 Some corrections to references.
;
data_basis_set_list_source
loop_
_basis_set_list_source_code
_basis_set_list_source_text
R1
; REEVES, C.M., J. Chem. Phys., 39, 1 (1983).
;
R2
; HUZINAGA, S., J. Chem. Phys., 42, 1293 (1965).
;
R3
; CLEMENTI, E., IBM, J. Res. Develop. Suppl., 9, 2 (1965).
;
R4
; CLEMENTI, E., DAVIS, D.R., J. Comput. Phys., 1, 223 (1966).
;
R5
; WHITTEN, J.L., J. Chem. Phys., 44, 359 (1966).
;
R6
; FINK, W.H., ALLEN, L.C., J. Chem. Phys., 46, 2261 (1967).
;
R7
; SCHULMAN, J.M., MOSKOWITZ, J.W., HOLLISTER, C., J. Chem. Phys., 46,
2759 (1967).
;
R8
; CLEMENTI, E., CLEMENTI, H., DAVIS, D.R., J. Chem. Phys., 46, 4725 (1967).
;
R9
; CLEMENTI, E., J. Chem. Phys., 46, 4731 (1967).
;
R10
; RITCHIE, C.D., KING, H.F., J. Chem. Phys., 47, 564 (1967).
;
R11
; BASCH, H., ROBIN, M.B., KUEBLER, N.A., J. Chem. Phys., 47, 1201 (1967).
;
R12
; HOYLAND, J.R., J. Chem. Phys., 49, 1908 (1968).
;
R13
; SALEZ, C., VEILLARD, A., Theoret. Chim. Acta (Berl.), 11, 441 (1968).
;
R14
; VEILLARD, A., Theoret. Chim. Acta (Berl.), 12, 405 (1968).
;
R15
; HUZINAGA, S., SAKAI, Y., J. Chem. Phys., 50, 1371 (1969).
;
R16
; STEWART, R.F., J. Chem. Phys., 50, 2485 (1969).
;
R17
; WHITMAN, D.R., HORNBACK, C.J., J. Chem. Phys., 51, 398 (1969).
;
R18
; BASCH, H., HORNBACK, C.J., MOSKOWITZ, J.W., J. Chem. Phys., 51, 1311 (1969).
;
R19
; HEHRE, W.J., STEWART, R.F., POPLE, J.A., J. Chem. Phys., 51, 2657 (1969).
;
R20
; STEWART, R.F., J. Chem.Phys., 52, 431 (1970).
;
R21
; WACHTERS, A.J.H., J. Chem. Phys., 52, 1033 (1970).
;
R22
; HUZINAGA, S., ARNAU, C., J. Chem. Phys., 52, 2224 (1970).
;
R23
; HEHRE, W.J., DITCHFIELD, R., STEWART, R.F., POPLE, J.A., J. Chem. Phys.
52, 2769 (1970).
;
R24
; DITCHFIELD, R., HEHRE, W.J., POPLE, J.A., J. Chem. Phys., 52, 5001 (1970).
;
R25
; HUZINAGA, S., ARNAU, C., J. Chem. Phys., 53, 348 (1970).
;
R26
; DUNNING, T.H., JR., J. Chem. Phys., 53, 2823 (1970).
;
R27
; DUNNING, T.H., JR., Chem. Phys. Letters, 7, 423 (1970).
;
R28
; ROOS, B., SEIGBAHN, B., Theoret. Chim. Acta (Berl.), 17, 209 (1970);
Erratum, 50, 365 (1979).
;
R29
; ROOS, B., VEILLARD, A., VINOT, G., Theoret. Chem. Acta (Berl.), 20, 1
(1971).
;
R30
; CLAXTON, T.A., SMITH, N.A., Theoret. Chim. Acta (Berl.), 22, 378 (1971).
;
R31
; DITCHFIELD, R., HEHRE, W.J., POPLE, J.A., J. Chem. Phys., 54, 724 (1971).
;
R32
; DUNNING, T.H., JR., J. Chem. Phys., 55, 716 (1971).
;
R33
; VAN DUIJNEVELDT, F.B., IBM, Res. J., 945 (#16437) (1971).
;
R34
; SCHULMAN, J.M., HORNBACK, C.J., MOSKOWITZ, J.W., Chem. Phys. Letters, 8,
361 (1971).
;
R35
; HEHRE, W.J., DITCHFIELD, R., POPLE, J.A., J. Chem. Phys., 56, 2257 (1972).
;
R36
; HEHRE, W.J., POPLE, J.A., J. Chem. Phys., 56, 4233 (1972).
;
R37
; HEHRE, W.J., LATHAN, W.A., J. Chem. Phys., 56, 5255 (1972).
;
R38
; ROBERT, J.-B., MARSMANN, H., SCHAAD, L.J., VAN WAZER, J.R., Phosphorus,
2, 11 (1972).
;
R39
; MORTOLA, A.P., BASCH, H., MOSKOWITZ, J.W., Intern. J. Quantum. Chem., 7,
725 (1973).
;
R40
; MEZEY, P.G., CSIZMADIA, I.G., STRAUSZ, O.P., Can. J. Phys., 53, 2512 (1975).
;
R41
; DILL, J.D., POPLE, J.A., J. Chem. Phys., 62, 2921 (1975).
;
R42
; KARI, R.E., MEZEY, P.G., CSIZMADIA, I.G., J. Chem. Phys., 64, 632 (1976).
;
R43
; BINKLEY, J.S., POPLE, J.A., J. Chem. Phys., 66, 879 (1977).
;
R44
; MEZEY, P.G., KARI, R.E., CSIZMADIA, I.G., J. Chem. Phys., 66, 964 (1977).
;
R45
; DUNNING, T.H., JR., J. Chem. Phys., 66, 1382 (1977).
;
R46
; HUZINAGA, S., J. Chem. Phys., 66, 4245 (1977).
;
R47
; HAY, P.J., J. Chem. Phys., 66, 4377 (1977).
;
R48
; VON NIESSEN, W., CEDERBAUM, L.S., DOMCKE, W., DIERCKSEN, G.H.F., J. Chem.
Phys., 66, 4893 (1977).
;
R49
; MEZEY, P.G., CSIZMADIA, I.G., KARI, R.E., J. Chem. Phys., 67, 2927 (1977).
;
R50
; MEZEY, P.G., YATES, K., THEODORAKOPOULOS, G., CSIZMADIA, I.G., Intern.
J. Quantum Chem., 12, 247 (1977).
;
R51
; MEZEY, P.G., CSIZMADIA, I.G., Can. J. Chem., 55, 1181 (1977).
;
R52
; MCLEAN, A.D., LOEW, G.H., BERKOWITZ, D.S., J. Mol. Spectrosc., 64, 184
(1977).
;
R53
; SNYDER, L.C., WASSERMAN, Z., Chem. Phys. Lett., 51, 349 (1977).
;
R54
; GUILLERMO DEL CONDE, P., BAGUS, P.S., BAUSCHLICHER, C.W., JR., Theoret.
Chim. Acta (Berl.), 45, 121 (1977); From DUNNING, T.H., (Unpublished).
;
R55
; CARSKY, P., KOZAK, I., KELLO, V., URBAN, M., Collection Czechoslav. Chem.
Commun., 42, 1460 (1977).
;
R56
; GIANOLO, L., PAVANI, R., CLEMENTI, E., Gazz. Chim. Ital., 108(5-6), 181
(1978).
;
R57
; MEZEY, P.G., BERNARDI, F., CSIZMADIA, I.G., STRAUSZ, O.P., Chem. Phys.
Letters, 59, 117 (1978).
;
R58
; PACANSKY, J., DUPUIS, M., J. Chem. Phys., 68, 4277 (1978).
;
R59
; SANO, M., YAMATERA, H., HATANO, Y., Chem. Phys. Lett., 60, 257 (1979).
;
R60
; MEHLER, E.L., PAUL, C.H., Chem. Phys. Lett., 63, 145 (1979).
;
R61
; OBBERHAMMER, H., BOGGS, J.E., J. Mol. Struct., 55, 283 (1979).
;
R62
; OBBERHAMMER, H., BOGGS, J.E., J. Mol. Struct., 57, 175 (1979).
;
R63
; HUZINAGA, S., J. Chem. Phys., 71, 1980 (1979).
;
R64
; TATEWAKI, H., HUZINAGA, S., J. Chem. Phys., 71, 4339 (1979).
;
R65
; PULAY, P., FOGARASI, G., PANG, F., BOGGS, J.E., J. Am. Chem. Soc., 101,
2550 (1979).
;
R66
; PITZER, M.R., SCHAEFER III, H.F., J. Am. Chem. Soc., 101, 7176 (1979).
;
R67
; KRISHNAN, R., BINKLEY, J.S., SEEGER, R., POPLE, J.A., J. Chem. Phys., 72,
650 (1980).
;
R68
; TAVOUKTSOGLOU, A.N., HUZINAGA, S., J. Chem. Phys., 72, 1385 (1980).
;
R69
; VAN PIGGELEN, H.U., NIEUWPOORT, W.C., VAN DER VELDE, G.A., J. Chem. Phys.,
72, 3727 (1980).
;
R70
; MCLEAN, A.D., CHANDLER, G.S., J. Chem. Phys., 72, 5639 (1980).
;
R71
; OHTA, K., NAKATSUJI, HIRAO, K., YONEZAWA, T., J. Chem. Phys., 73, 1770
(1980).
;
R72
; WERNER, H.-J., ROSMUS, P., J. Chem. Phys., 73, 2319 (1980).
;
R73
; TATEWAKI, H., HUZINAGA, S., J. Comput. Chem., 1, 205 (1980).
;
R74
; MEZEY, P.G., LIEN, M.H., YATES, K., CSIZMADIA, I.G., Theoret. Chim.
Acta (Berl.), 40, 75 (1980).
;
R75
; BINKLEY, J.S., POPLE, J.A., HEHRE, W.J., J. Am. Chem. Soc., 102, 939 (1980).
;
R76
; OLBRICH, G., Chem. Phys. Lett., 73, 110 (1980).
;
R77
; GAUSSIAN 80: BINKLEY, J.S., WHITESIDE, R.A., KRISHNAN, R., SEEGER, R.,
DEFREES, D.J., SCHLEGEL, H.B., TOPIOL, KAHN, L.R., POPLE, J.A., QCPE,
13, 406 (1981).
;
R78
; GORDON, M.S., Chem. Phys. Letters, 76, 167 (1980).
;
R79
; PIETRO, W.J., LEVI, B.A., HEHRE, W.J., STEWART, R.F., Inorg. Chem., 19,
2225 (1980).
;
R80
; GIANOLIO, L., CLEMENTI, E., Gazz. Chim. Ital., 110, 179 (1980).
;
R81
; SKANCKE, P.N., FOGARASI, G., BOGGS, J.E., J. Mol. Struct., 62, 259 (1980).
;
R82
; SAKAI, Y., TATEWAKI, H., HUZUNAGA, S., J. Comput. Chem., 2, 100 (1981).
;
R83
; KIRSCHENBUAM, L.J., HOWELL, J.M., ROSSI, A., J. Phys. Chem. 85, 17 (1981).
;
R84
; RAPPE, A.K., SMEDLEY, T.A., GODDARD, III, W.A., J. Phys. Chem. 85, 2607
(1981).
;
R85
; POIRIER, R.A, DAUDEL, R., CSIZMADIA, I.G., Intern. J. Quantum Chem., 19,
693 (1981).
;
R86
; SPANGLER, D., WENDOLOSKI, J.J., DUPUIS, M., CHEN, M.M.L., SCHAFFER III,
H.F., J. Am. Chem. Soc., 103, 3985 (1981).
;
R87
; GORDON, M.S., BINKLEY, J.S., POPLE, J.A., PIETRO, W.J., HEHRE, W.J., J. Am.
Chem. Soc., 104, 2797 (1982).
;
R88
; POIRIER, R.A., DAUDEL, R., MEZEY, P.G., CSIZMADIA, I.G., Int. J. Quantum
Chem., 21, 799 (1982).
;
R89
; TATEWAKI, H., SAKAI, Y., HUZINAGA, S., J. Comput. Chem., 2, 278 (1982).
;
R90
; POIRIER, R.A., CSIZMADIA, I.G., (Unpublished) 4-31G.
;
R91
; SAKAI, Y., TATEWAKI, H., HUZINAGA, S., J. Comput. Chem., 3, 6 (1982).
;
R92
; LIE, G.L., CLEMENTI, E., J. Chem. Phys. , 60, 1275 (1974).
;
R93
; LEHN, J.-M., WIPFF, G., DEMUYNCK, J., Helv. Chim. Acta, 60, 1239 (1977).
;
R94
; PIETRO, W.J., BLUROCK, E.S., HOUT, JR., R.F., HEHRE, W.J., DEFREES, D.J.,
STEWART, R.F., Inorg. Chem. 20, 3650 (1981).
;
R95
; FRANCL, M.M., PIETRO, W.J., HEHRE, W.J., BINKLEY, J.S., GORDON, M.S.,
DEFREES, D.J., POPLE, J.A., Chem. Phys., 77, 3654 (1982).
;
R96
; STROMBERG, A., GROPEN, O., WAHLGREN, U., J. Comput. Chem., 4, 181 (1983).
;
R97
; ANDZELM, J., KLOBUKOWSKI, M., RADZIO-ANDZELM, E., J. Comput. Chem., 5,
146 (1984).
;
R98
; DUNNING, JR., T.H., HAY, P.J. in Modern Theoretical Chemistry, edited by
SCHAEFER II, H.F., Plenum, New York, Vol. 3, Chapter 1, (1977).
;
data_GLOBAL
_basis_set_audit_history
;
91:10:10 Initial comments keyed in from the comments list in Appendix A
pages 75 - 78 of Poirier, Kari and Csizmadia (Elsevier, 1985).
;
data_basis_set_list_comments
loop_
_basis_set_list_comments_code
_basis_set_list_comments_text
C1
; Gaussian expansion of Slater-type orbitals.
;
C2
; Contraction coefficients taken from atomic SCF calculations.
;
C3
; Contraction coefficients taken from molecular SCF calculation.
;
C4
; Optimised for the lowest 4s^2^3d^N^ neutral atom configuration.
;
C5
; Contraction scheme chosen on the basis of molecular calculations.
;
C6
; Gaussian expansion of Hartree-Fock orbitals.
;
C7
; Of the contraction schemes studied in this paper this contraction scheme
gave the lowest energy.
;
C8
; Other contraction schemes were also considered.
;
C9
; Gaussian expansion of STO SCF AO of Reference R3, 1s=2s=2p expansions are
also reported.
;
C10
; Unpublished results.
;
C11
; This basis set has been checked carefully but the energy does not agree
with the literature value, the basis appears suspicious and there is most
likely an error in the literature (12.12.1, Reference R70).
;
C12
; Modification of basis set from reference R18.
;
C13
; Exponents same as reference R33.
;
C14
; The exponents are those of reference R21 or R29, where the d-orbitals were
augmented with an extra exponent. The exponent was optimised using a
Reffenetti type general contraction scheme for the s and p exponents.
Here the new set of d's is arbitrarily reported with previously reported
contraction schemes for the s and p exponents.
;
C15
; The core (the contracted function) was optimised on the two electron ion
and the other exponents were optimised on the four electron ion fixing
the core part.
;
C16
; This basis set is a modification of one in reference R29.
;
C17
; The exponents are those of reference R14 augmented by an extra p exponent
whose value is based on calculations on the Na ^2^P state and on NaH, where
values of 0.0351 and 0.05 were obtained respectively.
;
C18
; The s and p exponents are those of reference R21. The new set of d's were
optimised with an uncontracted basis set. Here the new set of d's is
arbitrarily reported with previously reported contraction schemes for the
s and p exponents.
;
C19
; Both the contraction coefficients and the exponents were optimised.
;
C20
; We noticed the exponent given as 1.25946E-1 should be 1.25946E+O.
;
C21
; Optimised for the ^2^S state.
;
C22
; Optimised for the ^2^P state.
;
C23
; Optimised for the 4s^1^3d^10^ atom configuration.
;
C24
; Contraction coefficients were obtained for the 3d^N^ state as opposed to
the 4s^2^3d^N-2^ state.
;
C25
; Contraction coefficients were obtained for the 4s^1^3d^N-1^ state.
;
C26
; Optimised for the ^7^S state.
;
C27
; Optimised for the ^5^D state.
;
C28
; Optimised for the ^2^D state.
;
C29
; Optimised on the -2 ion.
;
C30
; Optimised on the -1 ion.
;
C31
; Optimised on +1 ion.
;
C32
; Optimised on +2 ion.
;
C33
; Optimised on +3 ion.
;
C34
; Optimised on +4 ion.
;
C35
; Optimised on +5 ion.
;
C36
; Optimised for the trivalent ions.
;
C37
; Calculations were also performed with different numbers of s-type functons
for a given number of p-type functions. Only the corresponding s and p
sets are reported together.
;
C38
; Authors suggest a Raffenetti general contraction scheme.
;
C39
; Optimised for the 4s^2^4p^N^ atom configuration.
;
C40
; Optimised for the 5s^2^4d^N^ atom configuration.
;
C41
; Optimised for the 5s^1^4d^N+1^ atom configuration.
;
C42
; Optimised for the 5s^2^5p^N^ atom configuration.
;
C43
; Optimised for the 4f^N^ atom configuration.
;
C44
; Optimised for the 4f^N-1^5d^1^ atom configuration.
;
C45
; The contraction coefficients were optimised using a method developed in
reference R56.
;
C46
; The atomic expansion coefficients were given but no details of the
contraction scheme is given.
;
C47
; The core part is a truncated set from reference R37.
;
C48
; Contraction scheme given but no contraction coefficients are reported.
;
C49
; Originally from S. HUZINAGA, "Approximate Atomic Functions I",
Department
of Chemistry, University of Alberta, Edmonton, Alberta, Canada, 1971.
;
C50
; The 21G valence was obtained from the 6-21G basis set and the core
representation was optimised keeping the 21G part fixed.
;
C51
; Optimised at the UHF second order Moeller-Plesset perturbation level
(UMP2).
;
C52
; The p functions were optimisd for the excited P state, fixing the s
functions.
;
C53
; Optimised on the excited P state (^3^P).
;
C54
; The authors suggest that a split valence basis set can be generated by
simply splitting the outer valence shell into two parts, one consisting of
N-1 and the other of one primitive GTO, leaving exponents and contraction
coefficients as given.
;
C55
; The basis sets were optimised for the 4s^0^3d^N+2^ configuration,
including copper which was optimised for the d^11^ state although not
allowed by the Pauli principle. It was found by the authors that d bases
for transition metals should be optimised for the d^N+2^ configuration
rather than for the ground-state configuration.
;
C56
; Possible contraction schemes are discussed in reference R56. Similar
contracted sets exist in reference R22.
;
C57
; Uses core functions of the 6-21G basis set of reference R77 and R87, only
the 31G part is new.
;
C58
; The coefficients for the 6th and 7th s functions (repeated function) were
determined using the ratio as reported for chlorine in reference R27.
;
C59
; The basis set reported in reference R25, contained a printing error, the S
coefficient should be 0.19825... not 0.09825...
;
C60
; The energy does not agree with the literature value. There is a possible
error in the literature.
;
C61
; These basis sets (exponents and contraction coefficients) were optimised
for total atomic energies by a procedure to give good valence shell
orbital energies (prevent collapse to the core).
;
C62
; See PKC Table ATOM.2.1 for a possible contraction scheme.
;
C63
; The energy reported is for the uncontracted basis set.
;
C64
; The original basis set is from T.H. DUNNING, unpublished results.
;
C65
; This basis set is a modification of one in reference R21.
;
C66
; This basis set is one of two similar basis sets. Both basis sets are found
to be critical points.
;
C67
; The exponents are originally from S. HUZINAGA (see C49). The contraction
coefficients have been optimised to minimise the atomic energy.
;
C68
; Same as C67 but all the p exponents and the last four s exponents were
optimised on the negative ion.
;
C69
; Same as C67 but extra p functions were added.
;
C70
; The energy is for the ^3^D state.
;
C71
; To preserve the valence shell, the two smallest s exponents and the
smallest p exponent are taken from the 7s3p basis of reference R2 and the
remaining exponents are energy optimised.
;
C72
; To preserve the valence shell, the four smallest s exponents and the two
smallest p exponents are taken from the 10s6p basis of reference R2 and
the remaining exponents are energy optimised.
;
C73
; The basis set is misprinted in the paper, the contraction scheme for the s
functions is (6:2:2:1:1) to give a 5s4p2d basis set.
;
C74
; This basis set is a scaled phosphorus 4-31G basis set, using Slater
exponent ratios.
;
C75
; The coefficients were optimised.
;
C76
; This basis set is a least squares fit to the 12s9p basis set of
reference R14.
;
C77
; The p exponents are from reference R98 and were optimised on the ^2^P state.
;
C78
; The p exponents are from reference R98 and were optimised on the ^3^P state.
;
C79
; The Si basis set reported in reference R80, contains a printing error.
The contraction coefficient for the 9th s-function should read 0.694463
instead of 0.650911 and the 1st p-function coefficient should read
0.033008 instead of 0.037336.
;
==============================================================================
(5) The Dictionary of Data Items used in Examples (1)-(4).
-----------------------------------------------------
##############################################################################
# #
# DICTIONARY of Quantum Chemistry STAR Data Names #
# ----------------------------------------------- #
# #
# The latest copy of this dictionary is available from the automatic email #
# facility 'sendcif &$at$& crystal.uwa.oz.au'. Some example STAR files using
these #
# data items are also available. Other communications should be sent to Syd #
# Hall 'syd &$at$& crystal.uwa.oz.au' or Mark Favas 'mark &$at$&
crystal.uwa.oz.au'. #
# #
# The program CYCLOPS may used with this dictionary to validate data names #
# in any text file, including program source code. #
# #
# This dictionary is constructed using a STAR Dictionary Definition Language #
# proposed by Tony Cook, Orac Ltd. (March 8 1991). A description of the DDL #
# data names used in this dictionary is given at the end of this file. #
# #
##############################################################################
data_GLOBAL
_compliance 'Qchem Dictionary (test 1991)'
_update_history
;
91-10-09 Created for data names in example file 'qchem.ex1'. S.R. Hall
91:10:10 Refinements to data names and to definitions. G.S. Chandler
91:10:14 Further updates applied. MF, GSC &
SRH.
;
_list no
_enumeration unknown
_enumeration_default unknown
_esd no
data_basis_set_type_orbital
_name '_basis_set_type_orbital'
_type char
loop_ _example Gaussian Slater
_definition
; Description of the type of functions used to construct the basis
sets contained in this file.
;
data_basis_set_audit_history
_name '_basis_set_audit_history'
_type char
_definition
; History of the changes made to this file.
;
data_basis_set_atomic_name
_name '_basis_set_atomic_name'
_type char
loop_ _example oxygen tungsten tin
_definition
; The IUPAC name of the atom specie in the English form.
;
data_basis_set_atomic_symbol
_name '_basis_set_atomic_symbol'
_type char
loop_ _example O W Sn Cu Hg
_definition
; The IUPAC symbol of the atom specie.
;
data_basis_set_atomic_number
_name '_basis_set_atomic_number'
_type numb
_enumeration_range 0:
_definition
; The number of protons in the atomic nucleus.
;
data_basis_set_atomic_mass
_name '_basis_set_atomic_mass'
_type numb
_enumeration_range 0.0:
_definition
; The mass of the atom specie in atomic mass units.
;
data_basis_set_atomic_energy
_name '_basis_set_atomic_energy'
_type numb
_list yes
_list_identifier '_basis_set_funct_per_contraction'
_enumeration_range :0.0
loop_ _units_extension
_units_description
_units_conversion ' ' 'hartrees' *1.0
'eV' 'electron volts' /27.221
'kJ' 'kilojoule' /4.3598E-21
_definition
; The atomic energy calculated from this basis set.
;
data_basis_set_contraction_scheme
_name '_basis_set_contraction_scheme'
_type char
_list yes
_list_identifier '_basis_set_funct_per_contraction'
loop_ _example _example_detail
(3,2)->[3,2] 'no contraction of the 5 functions in the basis set'
(7,4)->[4,2] 'contraction of 7 s and 4 p functions to 4 and 2,
resp.'
_definition
; Code that specifies the contraction of functions for this basis
set. The format of the code is: (<number of unique primitive
functions>) ->[<number of contracted functions>]. The
number of
functions in each s,p,d and f set is separated by a comma. Note
that the total number of unique primitive functions will be less
than the sum of the functions in _basis_set_funct_per_contraction
if there are repeated functions in the basis set.
;
data_basis_set_funct_per_contraction
_name '_basis_set_funct_per_contraction'
_type char
_list yes
loop_ _example _example_detail
{1:} 'no contractions'
{2:1} 'two contractions contain 2 and 1 primitive functions resp.'
{4:1,2:1} 'two contracted s and p functions of 4,1,2,1 functions'
{3:2,,1:} 'contracted s function, no p and an uncontracted d'
_definition
; Code that specifies the number of primitive functions per
contraction. The format is {<number of functions in 1st s
contraction>:<number of functions in 2nd s
contraction>:<...>,
<number of functions in 1st p
contraction>:<...>,...<number of
functions in last contraction>}. The code '1:' signals there
are no contractions.
;
data_basis_set_primary_reference
_name '_basis_set_primary_reference'
_type char
_list yes
_list_identifier '_basis_set_funct_per_contraction'
_enumeration_default '.'
loop_ _example PKC23.4.1 GSC_23/5
_definition
; The primary reference index to the source of the basis set. The
index should be self-descriptive or be a code that has been pre-
defined (for example, in the _audit section).
;
data_basis_set_source_
loop_ _name '_basis_set_source_exponent'
'_basis_set_source_coefficient'
_type char
_list yes
_list_identifier '_basis_set_funct_per_contraction'
_enumeration_default '.'
loop_ _example R71 R23,A44 gauss90.2
_definition
; Code which identifies the source reference material for the
exponent of a basis set function. If the basis set is contracted
a reference code may also be given for the exponent. Multiple
reference codes are concatenated with a ',' separator. These
codes must match a _basis_set_list_source_code contained in the
data_basis_set_list_source.
;
data_basis_set_comments_index
_name '_basis_set_comments_index'
_type char
_list yes
_list_identifier '_basis_set_funct_per_contraction'
_enumeration_default '.'
loop_ _example C43 C2,X26
_definition
; Codes which identify descriptive material about the basis set.
Multiple reference codes are concatenated with a ',' separator.
These codes must match a _basis_set_list_comments_code string
in the data_basis_set_list_comments.
;
data_basis_set_function_
loop_ _name '_basis_set_function_exponent'
'_basis_set_function_coefficient'
_type numb
_list yes
_list_identifier '_basis_set_funct_per_contraction'
_definition
; The exponential and coefficient components of the basis set
function. The coefficient is normalised within a contraction.
;
data_basis_set_list_source_
loop_ _name '_basis_set_list_source_code'
'_basis_set_list_source_text'
_type char
_list yes
_definition
; The *_code identifies the *_text item for external referencing.
The codes will match with data items in other loops, such as,
_basis_set_source_exponent and *_coefficient.
;
data_basis_set_list_comments_
loop_ _name '_basis_set_list_comments_code'
'_basis_set_list_comments_text'
_type char
_list yes
_definition
; The *_code identifies the *_text item for external referencing.
The codes will match with data items in other loops, such as,
_basis_set_comments_index.
;
##############################################################################
#
# DDL Data Name Descriptions
# --------------------------
#
# _compliance The dictionary version in which the item is defined.
#
# _definition The description of the item.
#
# _enumeration A permissible value for an item. The value 'unknown'
# signals that the item can have any value.
#
# _enumeration_default The default value for an item if it is not specified
# explicitly. 'unknown' means default is not known.
#
# _enumeration_detail The description of a permissible value for an item.
# Note that that the code '.' normally signals a null
# or 'not applicable' condition.
#
# _enumeration_range The range of values for a numerical item. The
# construction is 'min:max'. If 'max' is omitted then the
# item can have any value greater than or equal to 'min'.
#
# _esd Signals if an estimated standard deviation is
# expected to be appended (enclosed within brackets)
# to a numerical item. May be 'yes' or 'no'.
#
# _esd_default The default value for the esd of a numerical item
# if a value is not appended.
#
# _example An example of the item.
#
# _example_detail A description of the example.
#
# _list Signals if an item is expected to occur in a looped
# list. Possible values 'yes','no' or 'both'.
#
# _list_identifier Identifies a data item that MUST appear in the list
# containing the currently defined data item.
#
# _name The data name of the item defined.
#
# _type The data type 'numb' or 'char' (latter includes 'text').
#
# _units_extension The data name extension code used to specify the units
# of a numerical item.
#
# _units_description A description of the units.
#
# _units_conversion The method of converting the item into a value based
# on the default units. Each conversion number is
# preceded by an operator code *, /, +, or - which
# indicates how the conversion number is applied.
#
# _update_history A record of the changes to this file.
#
#-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof
==============================================================================
(6) CADPAC Output Data expressed as a STAR Format.
---------------------------------------------
data_GLOBAL
_qchem_audit_history
;
91:10:06 An example of a STAR File based on the data items output from
program CADPAC Issue 4.0L Nov 87 run for the water molecule. SRH.
91:10:08 Some refinements to the data names SRH.
91:10:09 Note that the data names used herein do not correspond to the
definitions in the 'trial' quantum chemistry dictionary. SRH.
91:10:14 Final adjustments to data names. GSC, MF &
SRH.
;
data_water
_qchem_chemical_name_common water
_qchem_chemical_name_IUPAC 'oxygen dihydride'
_qchem_chemical_formula 'H2 O'
loop_
_qchem_molecular_site_number
_qchem_molecular_site_label
_qchem_molecular_site_symbol
_qchem_molecular_site_x
_qchem_molecular_site_y
_qchem_molecular_site_z
_qchem_molecular_site_x_au
_qchem_molecular_site_y_au
_qchem_molecular_site_z_au
_qchem_molecular_site_mass
1 O1 O 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 15.994915
2 H1 H 0.00000 0.75753 0.58707 0.00000 1.43153 1.10941 1.007825
3 H2 H 0.00000 -0.75753 0.58707 0.00000 -1.43153 1.10941 1.007825
_qchem_molecular_mass_centre_x 0.0000000
_qchem_molecular_mass_centre_y 0.0000000
_qchem_molecular_mass_centre_z 0.0657023
loop_
_qchem_basis_set_atom_name
_qchem_basis_set_atom_symbol
_qchem_basis_set_contraction_scheme
_qchem_basis_set_funct_per_contraction
loop_
_qchem_basis_set_function_code
_qchem_basis_set_function_count
_qchem_basis_set_function_exponent
_qchem_basis_set_function_coefficient
oxygen O (9,5,1)->[4,2,1] {6:1:1:1,4:1,1}
s 1 7816.540000 0.002031
s 1 1175.820000 0.015436
s 1 273.188000 0.073771
s 1 81.169600 0.247606
s 1 27.183600 0.611832
s 1 3.413600 0.241205
s 2 9.532200 1.000000
s 3 0.939800 1.000000
s 4 0.284600 1.000000
p 5 35.183200 0.019580
p 5 7.904000 0.124189
p 5 2.305100 0.394727
p 5 0.717100 0.627375
p 6 0.213700 1.000000
d 7 0.900000 1.000000 stop_
hydrogen H (4,1)->[2,1] {3:1,1}
s 1 19.240600 0.032828
s 1 2.899200 0.231208
s 1 0.653400 0.817238
s 2 0.177600 1.000000
p 3 1.000000 1.000000 stop_
loop_
_qchem_bond_site_label_1
_qchem_bond_site_label_2
_qchem_bond_distance_au
_qchem_bond_distance
O1 H1 1.811095991 0.958390452
O1 H2 1.811095991 0.958390452
loop_
_qchem_angle_site_label_1
_qchem_angle_site_label_2
_qchem_angle_site_label_3
_qchem_angle
H1 O1 H2 104.44991917
loop_
_qchem_dihedral_site_label_1
_qchem_dihedral_site_label_2
_qchem_dihedral_site_label_3
_qchem_dihedral_site_label_4
_qchem_dihedral_angle ? ? ? ? ?
_qchem_molecule_number_atoms 3
_qchem_molecule_number_electrons 10
_qchem_molecule_number_contractions 13
_qchem_molecule_charge 0
_qchem_molecule_state_multiplicity 1
_qchem_molecule_occup_orb_doub 5
_qchem_molecule_occup_orb_sing_alpha 0
_qchem_molecule_occup_orb_sing_beta 0
_qchem_option_converge_criterion 1.0E-05
_qchem_option_variable_level_shift yes
_qchem_calc_energy_electronic -85.230179266
_qchem_calc_energy_nuclear 9.183706230
_qchem_calc_energy_total -76.046473036
loop_
_qchem_calc_eigen_value
-20.55751812 -1.34559554 -0.71029318 -0.57559159 -0.50266877
0.22269580 0.31708381 0.86343137 0.86805040 0.89903882
1.12637037 1.14407496 1.26896403 1.80329557 1.81320430
loop_
_qchem_calc_parameter_count
_qchem_calc_site_label
_qchem_calc_function_code
_qchem_calc_function_number
_qchem_calc_parameter_type
loop_
_qchem_calc_eigen_vector
1 O1 s 1 . -0.58103688 0.13062993 0.00000000 0.04418735 0.00000000
0.05043983 0.00000000 -0.02282240 0.00000000 0.00000000
-0.05879424 0.00000000 -0.07842181 0.00000000 -0.00702980
2 O1 s 2 . -0.46149988 0.18035580 0.00000000 0.06286095 0.00000000
0.07754916 0.00000000 -0.02451302 0.00000000 0.00000000
-0.07871809 0.00000000 -0.07962300 0.00000000 -0.00407509
3 O1 s 3 . 0.00027440 -0.51213738 0.00000000 -0.18123159 0.00000000
-0.03235997 0.00000000 0.17740948 0.00000000 0.00000000
0.63465197 0.00000000 1.66768290 0.00000000 0.30617389
4 O1 s 4 . -0.00009339 -0.40698168 0.00000000 -0.29748817 0.00000000
-1.61107506 0.00000000 0.17662405 0.00000000 0.00000000
-1.20575198 0.00000000 -3.98898130 0.00000000 -0.84924912
5 O1 p 5 x 0.00000000 0.00000000 0.00000000 0.00000000 0.72359849
0.00000000 0.00000000 0.00000000 0.89864890 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 O1 p 5 y 0.00000000 0.00000000 0.57087782 0.00000000 0.00000000
0.00000000 0.39360740 0.00000000 0.00000000 -0.49287568
0.00000000 0.66963935 0.00000000 0.00000000 0.00000000
7 O1 p 5 z -0.00150084 -0.09434932 0.00000000 0.62886217 0.00000000
-0.24492623 0.00000000 -0.81239175 0.00000000 0.00000000
0.19746154 0.00000000 0.13473806 0.00000000 -0.08324502
8 O1 p 6 x 0.00000000 0.00000000 0.00000000 0.00000000 0.39908281
0.00000000 0.00000000 0.00000000 -1.09685788 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 O1 p 6 y 0.00000000 0.00000000 0.18953650 0.00000000 0.00000000
0.00000000 1.04748705 0.00000000 0.00000000 1.61836905
0.00000000 -1.21920597 0.00000000 0.00000000 0.00000000
10 O1 p 6 z 0.00040127 -0.01241708 0.00000000 0.31014787 0.00000000
-0.60202315 0.00000000 1.28376525 0.00000000 0.00000000
-0.07267292 0.00000000 -0.86238605 0.00000000 -0.46352202
11 O1 d 7 xx -0.00078472 0.00458593 0.00000000 -0.01087581 0.00000000
0.09323407 0.00000000 0.04241066 0.00000000 0.00000000
0.28808930 0.00000000 0.43744066 0.00000000 -0.13057647
12 O1 d 7 yy -0.00091492 -0.00331993 0.00000000 0.00107109 0.00000000
0.07613909 0.00000000 0.11827703 0.00000000 0.00000000
-0.09175672 0.00000000 0.65329174 0.00000000 -0.14811496
13 O1 d 7 zz -0.00092670 -0.00375641 0.00000000 0.03321321 0.00000000
0.06564436 0.00000000 0.09383749 0.00000000 0.00000000
0.10444043 0.00000000 0.51490205 0.00000000 0.61683884
14 O1 d 7 xy 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.48103892 0.00000000
15 O1 d 7 xz 0.00000000 0.00000000 0.00000000 0.00000000 0.02451771
0.00000000 0.00000000 0.00000000 -0.00156135 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 O1 d 7 yz 0.00000000 0.00000000 0.03656871 0.00000000 0.00000000
0.00000000 0.01879481 0.00000000 0.00000000 -0.04950191
0.00000000 -0.27139053 0.00000000 0.00000000 0.00000000
17 H1 s 1 . 0.00012108 -0.14058704 0.23342480 0.14115023 0.00000000
0.05244765 -0.04338451 -0.11481291 0.00000000 -0.53271475
-0.75688307 -0.61736215 0.33790628 0.00000000 0.27000465
18 H1 s 2 . -0.00003984 -0.02771403 0.13443253 0.07340526 0.00000000
1.14149540 -1.59206080 -0.29436363 0.00000000 -0.40385810
0.77883483 1.45832991 0.81363735 0.00000000 0.11175587
19 H1 p 3 x 0.00000000 0.00000000 0.00000000 0.00000000 0.02272941
0.00000000 0.00000000 0.00000000 0.02534581 0.00000000
0.00000000 0.00000000 0.00000000 0.49490526 0.00000000
20 H1 p 3 y -0.00028565 0.02156212 -0.00858608 -0.01523685 0.00000000
-0.00473538 0.01011111 0.10024023 0.00000000 0.05535408
-0.19618341 -0.13425833 0.05841102 0.00000000 -0.24342636
21 H1 p 3 z -0.00015847 0.01306863 -0.01676984 0.00802709 0.00000000
-0.00240035 0.00198185 0.05329596 0.00000000 0.01625659
-0.03941796 -0.17031752 -0.06948357 0.00000000 0.39767037
22 H2 s 1 . 0.00012108 -0.14058704 -0.23342480 0.14115023 0.00000000
0.05244765 0.04338451 -0.11481291 0.00000000 0.53271475
-0.75688307 0.61736215 0.33790628 0.00000000 0.27000465
23 H2 s 2 . -0.00003984 -0.02771403 -0.13443253 0.07340526 0.00000000
1.14149540 1.59206080 -0.29436363 0.00000000 0.40385810
0.77883483 -1.45832991 0.81363735 0.00000000 0.11175587
24 H2 p 3 x 0.00000000 0.00000000 0.00000000 0.00000000 0.02272941
0.00000000 0.00000000 0.00000000 0.02534581 0.00000000
0.00000000 0.00000000 0.00000000 -0.49490526 0.00000000
25 H2 p 3 y 0.00028565 -0.02156212 -0.00858608 0.01523685 0.00000000
0.00473538 0.01011111 -0.10024023 0.00000000 0.05535408
0.19618341 -0.13425833 -0.05841102 0.00000000 0.24342636
26 H2 p 3 z -0.00015847 0.01306863 0.01676984 0.00802709 0.00000000
-0.00240035 -0.00198185 0.05329596 0.00000000 -0.01625659
-0.03941796 0.17031752 -0.06948357 0.00000000 0.39767037
loop_
_qchem_basis_function_count
_qchem_basis_function_site_label
_qchem_basis_function_code
_qchem_basis_function_number
_qchem_basis_function_type
_qchem_basis_function_population
1 O1 s 1 s 1.13223
2 O1 s 2 s 0.86322
3 O1 s 3 s 0.91668
4 O1 s 4 s 0.85706
5 O1 p 5 x 1.35184
6 O1 p 5 y 0.97238
7 O1 p 5 z 1.13170
8 O1 p 6 x 0.62109
9 O1 p 6 y 0.30497
10 O1 p 6 z 0.48913
11 O1 d 7 xx -0.00137
12 O1 d 7 yy 0.00452
13 O1 d 7 zz -0.00277
14 O1 d 7 xy 0.00000
15 O1 d 7 xz 0.00172
16 O1 d 7 yz 0.01453
17 H1 s 1 s 0.47059
18 H1 s 2 s 0.15583
19 H1 p 3 x 0.01267
20 H1 p 3 y 0.01848
21 H1 p 3 z 0.01396
22 H2 s 1 s 0.47059
23 H2 s 2 s 0.15583
24 H2 p 3 x 0.01267
25 H2 p 3 y 0.01848
26 H2 p 3 z 0.01396
loop_
_qchem_property_site_number
_qchem_property_site_label
_qchem_property_site_atom_name
_qchem_property_site_population
1 O1 oxygen 8.65694
2 H1 hydrogen 0.67153
3 H2 hydrogen 0.67153
_qchem_property_evaluation_origin_x 0.000000
_qchem_property_evaluation_origin_y 0.000000
_qchem_property_evaluation_origin_z 0.000000
loop_
_qchem_2pole_moment_type
_qchem_2pole_moment_x
_qchem_2pole_moment_y
_qchem_2pole_moment_z
electronic 0.0000000 0.0000000 -1.33751651
nuclear 0.0000000 0.0000000 2.21882000
total 0.0000000 0.0000000 0.88130349
loop_
_qchem_2pole_moment_2_type
_qchem_2pole_moment_2_xx
_qchem_2pole_moment_2_yy
_qchem_2pole_moment_2_zz
_qchem_2pole_moment_2_xy
_qchem_2pole_moment_2_xz
_qchem_2pole_moment_2_yz
electronic -5.449438 -7.176228 -6.580516 0.000000 0.000000 0.000000
nuclear 0.000000 4.098556 2.461581 0.000000 0.000000 0.000000
total -5.449438 -3.077672 -4.118935 0.000000 0.000000 0.000000
loop_
_qchem_4pole_moment_type
_qchem_4pole_moment_xx
_qchem_4pole_moment_yy
_qchem_4pole_moment_zz
_qchem_4pole_moment_xy
_qchem_4pole_moment_xz
_qchem_4pole_moment_yz
electronic 1.428934 -1.161251 -0.267683 0.000000 0.000000 0.000000
nuclear -3.280069 2.867766 0.412303 0.000000 0.000000 0.000000
total -1.851134 1.706515 0.144620 0.000000 0.000000 0.000000
loop_
_qchem_electric_field_site_number
_qchem_electric_field_site_label
_qchem_electric_field_x
_qchem_electric_field_y
_qchem_electric_field_z
1 O1 0.0000000 0.0000000 -0.0993128
2 H1 0.0000000 0.0035473 -0.0045735
3 H2 0.0000000 -0.0035473 -0.0045735
==============================================================================
-end-of-transmission-end-of-transmission-end-of-transmission-end-of-transmission