**************** Program INTEGRAL **************** This program is designed to calculate one- and two-electron AO integrals and to write them out to disk in canonical order (in Dirac <12|12> convention). It is designed to handle only S and P orbitals. ************************************************** integral -- memory usage in bytes: 542776 Ready to continue? y There is a library file which contains gaussian atomic orbital basis sets for Hydrogen - Neon. The basis sets available to choose from are: 1.) STO3G by Hehre, Stewart, and Pople JCP, 51, 2657 (1969) 2.) 3-21G by Brinkley, Pople, and Hehre JACS, 102, 939 (1980) 3.) [3s2p] by Dunning and Hay in: Modern Theoretical Chemistry Vol 3. Henry F. Schaefer III, Editor 1977, Plenum Press, NY 4.) Input your own search string. The alternative option is to input your own basis. Input your choice: < 1, 2, or 3 > 1.) Use basis set library, 2.) Input your own, 3.) Quit. 1 How many atoms are in your system? 5 Input the atomic number of atom 1 6 Input the coordinates of atom 1 in atomic units 0 0 0 Input the basis set choice for atom 1 1.) STO3G, or 2.) 3-21G, or 3.) D. & H. [3s2p], 4.) Search String. Input choice: < 1, 2, 3, or 4 > 1 Input the atomic number of atom 2 1 Input the coordinates of atom 2 in atomic units 0 0 2 Input the basis set choice for atom 2 1.) STO3G, or 2.) 3-21G, or 3.) D. & H. [3s2p], 4.) Search String. Input choice: < 1, 2, 3, or 4 > 1 Input the atomic number of atom 3 1 Input the coordinates of atom 3 in atomic units 1.93 0 -0.68 Input the basis set choice for atom 3 1.) STO3G, or 2.) 3-21G, or 3.) D. & H. [3s2p], 4.) Search String. Input choice: < 1, 2, 3, or 4 > 1 Input the atomic number of atom 4 1 Input the coordinates of atom 4 in atomic units -0.96 -1.67 -0.68 Input the basis set choice for atom 4 1.) STO3G, or 2.) 3-21G, or 3.) D. & H. [3s2p], 4.) Search String. Input choice: < 1, 2, 3, or 4 > 1 Input the atomic number of atom 5 1 Input the coordinates of atom 5 in atomic units -0.96 1.67 -0.68 Input the basis set choice for atom 5 1.) STO3G, or 2.) 3-21G, or 3.) D. & H. [3s2p], 4.) Search String. Input choice: < 1, 2, 3, or 4 > 1 The atomic number of atom 1 is: 6.0 The coordinates of atom 1 are: 0.00000000 0.00000000 0.00000000 Would you like to view the basis set for this atom? < y or n > y The basis set choice for atom 1 is: Shell : 1 is a S function. Primitives Contraction Coefficients 1 71.61683700 0.15432900 2 13.04509600 0.53532800 3 3.53051200 0.44463500 Shell : 2 is a S function. Primitives Contraction Coefficients 1 2.94124900 -0.09996700 2 0.68348300 0.39951300 3 0.22229000 0.70011500 Shell : 3 is a P function. Primitives Contraction Coefficients 1 2.94124900 0.15591600 2 0.68348300 0.60768400 3 0.22229000 0.39195700 The atomic number of atom 2 is: 1.0 The coordinates of atom 2 are: 0.00000000 0.00000000 2.00000000 Would you like to view the basis set for this atom? < y or n > y The basis set choice for atom 2 is: Shell : 1 is a S function. Primitives Contraction Coefficients 1 3.42525100 0.15432900 2 0.62391400 0.53532800 3 0.16885500 0.44463500 The atomic number of atom 3 is: 1.0 The coordinates of atom 3 are: 1.93000000 0.00000000 -0.68000000 Would you like to view the basis set for this atom? < y or n > y The basis set choice for atom 3 is: Shell : 1 is a S function. Primitives Contraction Coefficients 1 3.42525100 0.15432900 2 0.62391400 0.53532800 3 0.16885500 0.44463500 The atomic number of atom 4 is: 1.0 The coordinates of atom 4 are: -0.96000000 -1.67000000 -0.68000000 Would you like to view the basis set for this atom? < y or n > y The basis set choice for atom 4 is: Shell : 1 is a S function. Primitives Contraction Coefficients 1 3.42525100 0.15432900 2 0.62391400 0.53532800 3 0.16885500 0.44463500 The atomic number of atom 5 is: 1.0 The coordinates of atom 5 are: -0.96000000 1.67000000 -0.68000000 Would you like to view the basis set for this atom? < y or n > y The basis set choice for atom 5 is: Shell : 1 is a S function. Primitives Contraction Coefficients 1 3.42525100 0.15432900 2 0.62391400 0.53532800 3 0.16885500 0.44463500 Total number of orbitals is: 9 Is this information correct? < y or n > y Begin integral evaluation. The nuclear repulsion is: 13.61388531 Would you like to have the: nuclear repulsion written to disk? y Please enter the name of the file in which to write ( the default will be: NucRep ) The nuclear repulsion will be written to file: NucRep Begin 1e- integral evaluation. Begin evaluating shell: 1 Begin evaluating shell: 2 Begin evaluating shell: 3 Begin evaluating shell: 4 Begin evaluating shell: 5 Begin evaluating shell: 6 Begin evaluating shell: 7 End 1e- integral evaluation. Begin 2e- integral evaluation. Begin evaluating shell: 1 Begin evaluating shell: 2 Begin evaluating shell: 3 Begin evaluating shell: 4 Begin evaluating shell: 5 Begin evaluating shell: 6 Begin evaluating shell: 7 End 2e- integral evaluation. Would you like to have the: overlap integrals written to disk? y Please enter the name of the file in which to write ( the default will be: overlap ) The overlap integrals will be written to file: overlap Would you like to have the: 1e- (T+V) and 2e- integrals written to disk? y Please enter the name of the file in which to write ( the default will be: ao_integrals.dat ) The 1e- (T+V) and 2e- integrals will be written to file: ao_integrals.dat do you want to see the 1e- AO integrals? n do you want to see the 2e- AO integrals? n Ready to exit and clear the screen? y STOP qmic