**************** 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