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
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 . 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  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 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 . 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 RUNThe 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 AOSThe 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 ENDThe PROPERTY Directive
This directive is used to specify which molecular 1-electron property  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 ENDThe 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.
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 . 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.
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 Job 1 The example shown below illustrates how the PROPERTY program may be run. The DUMP FILE ED3V, is generated via the INTEGV program . 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
 D.Moncrieff and V.R. Saunders, ATMOL-Introductory Notes.  D.Moncrieff and V.R. Saunders, ATMOL-Integrals Program.  D.B. Neumann and J.W. Moskowitz, J. Chem. Phys., 49, 2056, (1968). __  CDC VSOS Manual, Form 60459410, Control Data Corporation; VSOS Reference Manual, NAT 208, University of Manchester Regional Computer Centre, (1985).