**************** Program HAMILTON **************** This program is designed to generate or read in a list of determinants. You can generate determinants for a CAS (Complete Active Space) of orbitals or you can input your own list of determinants. Next, if you wish, you may read in the the one- and two-electron MO integrals and form a Hamiltonian matrix over the determinants. Finally, if you wish, you may diagonalize the Hamiltonian matrix constructed over the determinants generated. ************************************************** hamilton -- memory usage in bytes: 988784 Ready to continue? y Input the number of orbitals in your system: 9 Would you like to generate a determinant list for a CAS (Complete Active Space) of orbitals or would you prefer to input your own list of determinants? < 1,2, or 3 > 1.) CAS 2.) Input determinants 3.) Quit 1 Input the desired Ms value of your CI state. 0 The following couple of questions deal with orbital occupations. You may have to go back to your SCF calculation and look carefully at MO coefficients and orbital energies in order to appropriately determine orbital occupations. Input the number of orbitals that are: doubly occupied in all determinants, 3 Would you like to specify which orbitals will be doubly occupied? < y or n > the default is: 1 2 3 n Input the number of orbitals that are: partially occupied (active), 4 Would you like to specify which orbitals will be partially occupied? < y or n > the default is: 4 5 6 7 n Input the number of electrons that are in the active space. 4 The number of determinants generated is: 36 Would you like to see a list of the determinants generated? y Note, A = alpha spin and B = beta spin. 1 | 4A 4B 5A 5B | 2 | 4A 4B 5B 6A | 3 | 4B 5A 5B 6A | 4 | 4A 4B 5B 7A | 5 | 4B 5A 5B 7A | 6 | 4B 5B 6A 7A | 7 | 4A 4B 5A 6B | 8 | 4A 4B 6A 6B | 9 | 4B 5A 6A 6B | 10 | 4A 4B 6B 7A | 11 | 4B 5A 6B 7A | 12 | 4B 6A 6B 7A | 13 | 4A 5A 5B 6B | 14 | 4A 5B 6A 6B | 15 | 5A 5B 6A 6B | 16 | 4A 5B 6B 7A | 17 | 5A 5B 6B 7A | 18 | 5B 6A 6B 7A | 19 | 4A 4B 5A 7B | 20 | 4A 4B 6A 7B | 21 | 4B 5A 6A 7B | 22 | 4A 4B 7A 7B | 23 | 4B 5A 7A 7B | 24 | 4B 6A 7A 7B | 25 | 4A 5A 5B 7B | 26 | 4A 5B 6A 7B | 27 | 5A 5B 6A 7B | 28 | 4A 5B 7A 7B | 29 | 5A 5B 7A 7B | 30 | 5B 6A 7A 7B | 31 | 4A 5A 6B 7B | 32 | 4A 6A 6B 7B | 33 | 5A 6A 6B 7B | 34 | 4A 6B 7A 7B | 35 | 5A 6B 7A 7B | 36 | 6A 6B 7A 7B | Would you like to construct a Hamiltonian using this list of determinants? y Would you like to have the: 1e- and 2e- MO integrals read from disk? y Please enter the name of the file from which to read ( the default will be: mo_integrals.dat ) The 1e- and 2e- MO integrals will be read from file: mo_integrals.dat Would you like to see the Hamiltonian? n Would you like to have the: Hamiltonian matrix written to disk? y Please enter the name of the file in which to write ( the default will be: hamilton.out ) The Hamiltonian matrix will be written to file: hamilton.out The Hamiltonian matrix write completed to file: hamilton.out Would you like to diagonalize this Hamiltonian? y Would you like to see the eigenvalues of the Hamiltonian? y the eigenvalues of this matrix are: 1 ------------- 1 -0.5336309E+02 2 -0.5267949E+02 3 -0.5260596E+02 4 -0.5260070E+02 5 -0.5253584E+02 6 -0.5252039E+02 7 -0.5246488E+02 8 -0.5246209E+02 9 -0.5234233E+02 10 -0.5199802E+02 11 -0.5184812E+02 12 -0.5183826E+02 13 -0.5182942E+02 14 -0.5170119E+02 15 -0.5169639E+02 16 -0.5169630E+02 17 -0.5168758E+02 18 -0.5167502E+02 19 -0.5167452E+02 20 -0.5165683E+02 21 -0.5165103E+02 22 -0.5164961E+02 23 -0.5164695E+02 24 -0.5154579E+02 25 -0.5153243E+02 26 -0.5149411E+02 27 -0.5137650E+02 28 -0.5095690E+02 29 -0.5089828E+02 30 -0.5089215E+02 31 -0.5082542E+02 32 -0.5082381E+02 33 -0.5076273E+02 34 -0.5076125E+02 35 -0.5060818E+02 36 -0.4992277E+02 Would you like to add the nuclear repulsion energy to these eigenvalues? y Would you like to have the: nuclear repulsion read from disk? y Please enter the name of the file from which to read ( the default will be: NucRep ) The nuclear repulsion will be read from file: NucRep The nuclear repulsion read completed from file: NucRep The eigenvalues of this matrix plus the nuclear repulsion energy are: 1 ------------- 1 -0.3974921E+02 2 -0.3906561E+02 3 -0.3899208E+02 4 -0.3898682E+02 5 -0.3892195E+02 6 -0.3890651E+02 7 -0.3885100E+02 8 -0.3884821E+02 9 -0.3872845E+02 10 -0.3838413E+02 11 -0.3823424E+02 12 -0.3822438E+02 13 -0.3821553E+02 14 -0.3808730E+02 15 -0.3808251E+02 16 -0.3808241E+02 17 -0.3807370E+02 18 -0.3806114E+02 19 -0.3806063E+02 20 -0.3804295E+02 21 -0.3803715E+02 22 -0.3803573E+02 23 -0.3803306E+02 24 -0.3793190E+02 25 -0.3791854E+02 26 -0.3788023E+02 27 -0.3776262E+02 28 -0.3734302E+02 29 -0.3728440E+02 30 -0.3727827E+02 31 -0.3721154E+02 32 -0.3720993E+02 33 -0.3714885E+02 34 -0.3714737E+02 35 -0.3699430E+02 36 -0.3630889E+02 Would you like to have the: eigenvalues written to disk? y Please enter the name of the file in which to write ( the default will be: hami_vals.out ) The eigenvalues will be written to file: hami_vals.out The eigenvalues write completed to file: hami_vals.out Would you like to see the eigenvectors of the Hamiltonian? y How many eigenvectors would you like to see? 1 The 1 lowest eigenvectors of this matrix are: 1 ------------- 1 0.9934104E+00 2 0.1444691E-02 3 -0.2541646E-04 4 0.2540305E-04 5 -0.1588129E-02 6 0.5138519E-02 7 -0.1531502E-02 8 -0.7099473E-01 9 0.9261866E-05 10 -0.7505350E-05 11 -0.2782599E-01 12 -0.4199443E-03 13 -0.8105289E-05 14 -0.1075911E-04 15 -0.1694274E-01 16 0.2268685E-01 17 0.8982102E-05 18 -0.1145046E-05 19 0.8323293E-05 20 0.9207133E-05 21 0.2268106E-01 22 -0.1743792E-01 23 -0.9300404E-05 24 0.8933548E-06 25 0.1494717E-02 26 -0.2782138E-01 27 -0.1078004E-04 28 0.1030540E-04 29 -0.6942343E-01 30 0.3974245E-03 31 0.5137648E-02 32 0.4250099E-03 33 0.4382407E-05 34 -0.6135541E-07 35 -0.3924373E-03 36 0.6662554E-02 Would you like to have the: eigenvectors written to disk? y Please enter the name of the file in which to write ( the default will be: hami_vecs.out ) The eigenvectors will be written to file: hami_vecs.out The eigenvectors write completed to file: hami_vecs.out Ready to exit and clear the screen? y STOP qmic