To begin, this post owes its existence to the efforts of Dr. Douglas Fox at Gaussian, Inc., who provided me with an alternative explanation of how the cubegen utility works. After much wailing and gnashing of teeth, I intend on taking Dr. Fox's advice and asking Gaussian Support for assistance earlier in my endeavors. What follows below, I hope, will save you some significant frustration (and, given how little there is online that really describes the extra workings of cubegen in a clear and example'ed way, it is my expectation that this page appeared early in your search list).
The situation was simple. I wanted my molecule centered and bound within an arbitrarily-sized box (X,Z,Y) for making images and doing additional post-processing. Specifically, I wanted to be able to take many different molecules (from hydrogen gas to big biomolecules) defined within the same-sized box for layering and presentation (different boxes for each, but all the same size).
I am assuming for this that you're using cubegen from a terminal (not within GaussView or the like) to produce .cub/.cube files for use in some kind of rendering-capable program (like VESTA or VMD) and that cubegen and formchk are in your PATH (either properly placed or by running the Gaussian install script). I'll be demonstrating usage with benzene (C6H6) and the benzene cation (C6H6+).
1. The Checkpoint File
To extract any kind of data for making .cub/.cube files, you need a checkpoint file (.chk) from your run. This is performed by adding a %chk=FILENAME.chk line to the top of the input file (which, if you're a Gaussian user, you likely already know). If you want additional properties cube'd, check the Gaussian Tech Document, specifically looking at the Pop keyword for most of the properties you'd want visualized (this data gets placed into the .chk file for .cub/.cube generation after the run). For the standard molecular orbitals, they're already saved in the .chk file (or their coefficients, anyway).
For benzene.gjf:
%chk=benzene.chk # b3lyp/6-31G(d,p) Benzene 0 1 C 1.20809735 0.69749533 -0.00000000 C 0.00000000 1.39499067 -0.00000000 C -1.20809735 0.69749533 -0.00000000 C -1.20809735 -0.69749533 -0.00000000 C 0.00000000 -1.39499067 -0.00000000 C 1.20809735 -0.69749533 -0.00000000 H 2.16038781 1.24730049 -0.00000000 H 0.00000000 2.49460097 -0.00000000 H -2.16038781 1.24730049 -0.00000000 H -2.16038781 -1.24730049 -0.00000000 H 0.00000000 -2.49460097 -0.00000000 H 2.16038781 -1.24730049 -0.00000000
For benzenecation.gjf:
%chk=benzenecation.chk # b3lyp/6-31G(d,p) Benzene cation 1 2 C 1.20809735 0.69749533 -0.00000000 C 0.00000000 1.39499067 -0.00000000 C -1.20809735 0.69749533 -0.00000000 C -1.20809735 -0.69749533 -0.00000000 C 0.00000000 -1.39499067 -0.00000000 C 1.20809735 -0.69749533 -0.00000000 H 2.16038781 1.24730049 -0.00000000 H 0.00000000 2.49460097 -0.00000000 H -2.16038781 1.24730049 -0.00000000 H -2.16038781 -1.24730049 -0.00000000 H 0.00000000 -2.49460097 -0.00000000 H 2.16038781 -1.24730049 -0.00000000
2. Convert The .chk To .fchk With formchk
As per the Gaussian Tech Doc:
formchk converts the data in a Gaussian checkpoint file into a formatted form which is suitable for input into a variety of visualization software.
Basically, making the .chk file something that cubegen can manipulate to generate .cub/.cube files of orbitals, densities, electrostatic potentials, etc. This run is simple for most users (for the rest, see formchk).
formchk benzene.chk benzene.fchk formchk benzenecation.chk benzenecation.fchk
3. Using cubegen
And now the fun begins. A typical cubegen run looks like the following:
cubegen 0 MO=HOMO benzene.fchk benzene_HOMO.cub 0 h
cubegen – run cubegen
0 – an old memory flag (must be there, but not important)
MO=HOMO – generate the highest occupied molecular orbital
benzene.fchk – the .fchk file
benzene_HOMO.cub – the generated .cub file
0 – use the default grid point specification (80*80*80 points total in the whole cube file)
h – write out the .cub file with headers
The output you find summarized in VESTA is below for this case.
DEFAULT:
OpenGL version: 2.1 INTEL-8.26.34
Video configuration: Intel HD Graphics 4000 OpenGL Engine
Maximum supported width and height of the viewport: 16384 x 16384
OpenGL depth buffer bit: 16/Users/damianallis/benzene_HOMO_default_0.cub
====================================================================================
Title Benzene MO=HOMO
Dimensions 87 91 65Lattice parameters
a b c alpha beta gamma
9.39704 9.82909 7.02078 90.0000 90.0000 90.0000Unit-cell volume = 648.469273 Ã…^3
Total number of polygons and unique vertices on slices;
(1 0 0): 0 ( 0), 0 ( 0)
(0 1 0): 0 ( 0), 0 ( 0)
(0 0 1): 0 ( 0), 0 ( 0)
========================================================================================================================================================================
Title BenzeneLattice type P
Space group name P 1
Space group number 1
Setting number 1Lattice parameters
a b c alpha beta gamma
1.00000 1.00000 1.00000 90.0000 90.0000 90.0000Unit-cell volume = 1.000000 Ã…^3
Structure parameters
x y z Occ. B Site Sym.
1 C C1 4.65450 6.23638 3.44640 1.000 1.000 1 –
2 C C2 5.86259 5.53889 3.44640 1.000 1.000 1 –
3 C C3 5.86259 4.14389 3.44640 1.000 1.000 1 –
4 C C4 4.65450 3.44640 3.44640 1.000 1.000 1 –
5 C C5 3.44640 4.14389 3.44640 1.000 1.000 1 –
6 C C6 3.44640 5.53889 3.44640 1.000 1.000 1 –
7 H H1 4.65450 7.33599 3.44640 1.000 1.000 1 –
8 H H2 6.81488 6.08869 3.44640 1.000 1.000 1 –
9 H H3 6.81488 3.59409 3.44640 1.000 1.000 1 –
10 H H4 4.65450 2.34679 3.44640 1.000 1.000 1 –
11 H H5 2.49411 3.59409 3.44640 1.000 1.000 1 –
12 H H6 2.49411 6.08869 3.44640 1.000 1.000 1 –
====================================================================================Number of polygons and unique vertices on isosurface = 16904 (8460)
12 atoms, 12 bonds, 0 polyhedra; CPU time = 39 ms
For the coarse grid (-2) case:
cubegen 0 MO=HOMO benzene.fchk benzene_HOMO_default_m2.cub -2 h
The output you find summarized in VESTA is below for this case.
/Users/damianallis/benzene_HOMO_default_m2.cub
====================================================================================
Title Benzene MO=HOMO
Dimensions 54 56 40Lattice parameters
a b c alpha beta gamma
9.52518 9.87796 7.05569 90.0000 90.0000 90.0000Unit-cell volume = 663.865482 Ã…^3
Total number of polygons and unique vertices on slices;
(1 0 0): 0 ( 0), 0 ( 0)
(0 1 0): 0 ( 0), 0 ( 0)
(0 0 1): 0 ( 0), 0 ( 0)
========================================================================================================================================================================
Title BenzeneLattice type P
Space group name P 1
Space group number 1
Setting number 1Lattice parameters
a b c alpha beta gamma
1.00000 1.00000 1.00000 90.0000 90.0000 90.0000Unit-cell volume = 1.000000 Ã…^3
Structure parameters
x y z Occ. B Site Sym.
1 C C1 4.65450 6.23638 3.44640 1.000 1.000 1 –
2 C C2 5.86259 5.53889 3.44640 1.000 1.000 1 –
3 C C3 5.86259 4.14389 3.44640 1.000 1.000 1 –
4 C C4 4.65450 3.44640 3.44640 1.000 1.000 1 –
5 C C5 3.44640 4.14389 3.44640 1.000 1.000 1 –
6 C C6 3.44640 5.53889 3.44640 1.000 1.000 1 –
7 H H1 4.65450 7.33599 3.44640 1.000 1.000 1 –
8 H H2 6.81488 6.08869 3.44640 1.000 1.000 1 –
9 H H3 6.81488 3.59409 3.44640 1.000 1.000 1 –
10 H H4 4.65450 2.34679 3.44640 1.000 1.000 1 –
11 H H5 2.49411 3.59409 3.44640 1.000 1.000 1 –
12 H H6 2.49411 6.08869 3.44640 1.000 1.000 1 –
====================================================================================Number of polygons and unique vertices on isosurface = 6516 (3266)
12 atoms, 12 bonds, 0 polyhedra; CPU time = 10 ms
For the medium grid (-3) case:
cubegen 0 MO=HOMO benzene.fchk benzene_HOMO_default_m3.cub -3 h
The output you find summarized in VESTA is below for this case.
/Users/damianallis/benzene_HOMO_default_m3.cub
====================================================================================
Title Benzene MO=HOMO
Dimensions 107 111 79Lattice parameters
a b c alpha beta gamma
9.43701 9.78980 6.96751 90.0000 90.0000 90.0000Unit-cell volume = 643.703858 Ã…^3
Total number of polygons and unique vertices on slices;
(1 0 0): 0 ( 0), 0 ( 0)
(0 1 0): 0 ( 0), 0 ( 0)
(0 0 1): 0 ( 0), 0 ( 0)
========================================================================================================================================================================
Title BenzeneLattice type P
Space group name P 1
Space group number 1
Setting number 1Lattice parameters
a b c alpha beta gamma
1.00000 1.00000 1.00000 90.0000 90.0000 90.0000Unit-cell volume = 1.000000 Ã…^3
Structure parameters
x y z Occ. B Site Sym.
1 C C1 4.65450 6.23638 3.44640 1.000 1.000 1 –
2 C C2 5.86259 5.53889 3.44640 1.000 1.000 1 –
3 C C3 5.86259 4.14389 3.44640 1.000 1.000 1 –
4 C C4 4.65450 3.44640 3.44640 1.000 1.000 1 –
5 C C5 3.44640 4.14389 3.44640 1.000 1.000 1 –
6 C C6 3.44640 5.53889 3.44640 1.000 1.000 1 –
7 H H1 4.65450 7.33599 3.44640 1.000 1.000 1 –
8 H H2 6.81488 6.08869 3.44640 1.000 1.000 1 –
9 H H3 6.81488 3.59409 3.44640 1.000 1.000 1 –
10 H H4 4.65450 2.34679 3.44640 1.000 1.000 1 –
11 H H5 2.49411 3.59409 3.44640 1.000 1.000 1 –
12 H H6 2.49411 6.08869 3.44640 1.000 1.000 1 –
====================================================================================Number of polygons and unique vertices on isosurface = 25532 (12774)
12 atoms, 12 bonds, 0 polyhedra; CPU time = 51 ms
For the fine grid (-4) case:
cubegen 0 MO=HOMO benzene.fchk benzene_HOMO_default_m4.cub -4 h
The output you find summarized in VESTA is below for this case.
/Users/damianallis/benzene_HOMO_default_m4.cub
====================================================================================
Title Benzene MO=HOMO
Dimensions 212 221 157Lattice parameters
a b c alpha beta gamma
9.34876 9.74564 6.92337 90.0000 90.0000 90.0000Unit-cell volume = 630.786281 Ã…^3
Total number of polygons and unique vertices on slices;
(1 0 0): 0 ( 0), 0 ( 0)
(0 1 0): 0 ( 0), 0 ( 0)
(0 0 1): 0 ( 0), 0 ( 0)
========================================================================================================================================================================
Title BenzeneLattice type P
Space group name P 1
Space group number 1
Setting number 1Lattice parameters
a b c alpha beta gamma
1.00000 1.00000 1.00000 90.0000 90.0000 90.0000Unit-cell volume = 1.000000 Ã…^3
Structure parameters
x y z Occ. B Site Sym.
1 C C1 4.65450 6.23638 3.44640 1.000 1.000 1 –
2 C C2 5.86259 5.53889 3.44640 1.000 1.000 1 –
3 C C3 5.86259 4.14389 3.44640 1.000 1.000 1 –
4 C C4 4.65450 3.44640 3.44640 1.000 1.000 1 –
5 C C5 3.44640 4.14389 3.44640 1.000 1.000 1 –
6 C C6 3.44640 5.53889 3.44640 1.000 1.000 1 –
7 H H1 4.65450 7.33599 3.44640 1.000 1.000 1 –
8 H H2 6.81488 6.08869 3.44640 1.000 1.000 1 –
9 H H3 6.81488 3.59409 3.44640 1.000 1.000 1 –
10 H H4 4.65450 2.34679 3.44640 1.000 1.000 1 –
11 H H5 2.49411 3.59409 3.44640 1.000 1.000 1 –
12 H H6 2.49411 6.08869 3.44640 1.000 1.000 1 –
====================================================================================Number of polygons and unique vertices on isosurface = 100680 (50348)
12 atoms, 12 bonds, 0 polyhedra; CPU time = 155 ms
These all generate a file containing the highest occupied molecular orbital (or one of the degenerate HOMO's in this case. Do I have to qualify that this doesn't mean what 99.5% of the people coming to this page thinks this means?). The box is generated by something in cubegen to be 9.3ish x 9.7ish x 6.9ish Angstroms on a side and containing X points per Angstrom (and you can change the fineness of the grid points). The image below shows the four cases for the benzene HOMO. Click to see larger versions if you want to see the influence of grid fineness on the final image.
Now, then, while the boxes are almost all identical, the same molecule and input gives four slightly different results. Fine for individual images, but not ideal for the obsessive-compulsive image maker. Also, you see how a box simply bounds the molecule, meaning no standardization of size if you needed that standardization for some reason.
a b c alpha beta gamma 9.39704 9.82909 7.02078 90.0000 90.0000 90.0000 < - default (0) 9.52518 9.87796 7.05569 90.0000 90.0000 90.0000 <- coarse (-2) 9.43701 9.78980 6.96751 90.0000 90.0000 90.0000 <- medium (-3) 9.34876 9.74564 6.92337 90.0000 90.0000 90.0000 <- fine (-4)
So, for a specific case - suppose I wanted this orbital in a box exactly 15 x 20 x 25 Angstroms on a side with the molecule offset from the center by -1.0 Angstrom in each direction.
I was pleased to finally discover that cubegen allows for that, although you have to ask Gaussian Support to find out how (until now, that is) and you need to do a little bit of math to get the placement right (or use the excel file I've linked in a .zip file found at 2014june7_cubegen_excel_file.xlsx).
You begin with the following:
cubegen 0 MO=HOMO benzene.fchk benzene_HOMO.cub -1 h
But for -1, Where do the numbers go?
From the Gaussian Tech Doc:
A value of -1 says to read the cube specification from the input stream, according to the following format:
IFlag, X0, Y0, Z0 Output unit number and initial point.
N1, X1, Y1, Z1 Number of points and step-size in the X-direction.
N2, X2, Y2, Z2 Number of points and step-size in the Y-direction.
N3, X3, Y3, Z3 Number of points and step-size in the Z-direction.IFlag is the output unit number. If IFlag is less than 0, then a formatted file will be produced; otherwise, an unformatted file will be written.
Admittedly, "input stream" made no sense to me upon first and second read. I just knew that the program didn't do anything when I ran it. Now obvious, this means you input the cube specifications by typing in (or, better, pasting in) the 16 numbers it asks for.
Continuing…
The -1 tells cubegen to "expect more input." In this case, without explanation first, my input would look as below:
-12 -6.50000 -9.00000 -11.50000 60 0.25000 0.00000 0.00000 80 0.00000 0.25000 0.00000 100 0.00000 0.00000 0.25000
Which you just paste into your terminal at the new line (having pressed ENTER after typing out the cubegen line above).
How this works (and note the use of minus signs!):
-[# Atoms] -[Start Point For Box In X] -[Start Point For Box In Y] -[Start Point For Box In Z] [Number of Points In X] [Grid Fineness In X] [Grid Fineness In Y] [Grid Fineness In Z] [Number of Points In Y] [Grid Fineness In X] [Grid Fineness In Y] [Grid Fineness In Z] [Number of Points In Y] [Grid Fineness In X] [Grid Fineness In Y] [Grid Fineness In Z]
Assuming orthogonality in your box, the off-diagonals for the grid fineness matrix are zero.
-[# Atoms] -[Start Point For Box In X] -[Start Point For Box In Y] -[Start Point For Box In Z] [Number of Points In X] [Grid Fineness In X] 0.000 0.000 [Number of Points In Y] 0.000 [Grid Fineness In Y] 0.000 [Number of Points In Y] 0.000 0.000 [Grid Fineness In Z]
4. -6.5, -9, -11.5?
You build the box around your molecule in cubegen, which means you combine (1) where you want the molecule positions with (2) the number of grid points along each direction and (3) the fineness of the grid to generate the box. Here, I'm starting my hypothetical box at -6.5 in X, -9 in Y, and -11.5 in Z, then building out my molecule 121*.25 points in X, 161*.25 in Y, 201*.25 in Z. This will produce the intended box size with the molecule technically centered at the origin in the box (0,0,0), but the generation of all 121, 161, and 201 points in X, Y, and Z will result in the box going from -6.5 to 8.5, -9 to 11, and -11.5 to 13.5 (and there's your asymmetry in the box). Alternatively, you could think of it as generating a box 15 x 20 x 25, then placing the center of the molecule at 6.5, 9, 11.5 (but you don't specify the box size directly, instead relying on the relative position of the molecule and the fineness of the grid to determine the position (from which you could work back to get the number of points you needed in each direction if you knew the size of the box you wanted. Yes, you might have to re-read that a few times).
I demonstrate this below for a benzene orbital "walk" along X using direct output from VESTA. The rest of the numbers in my matrix above are the same except for the "-[Start Point For The Box In X]" value.
5. Formula For Boxes And Grid Points
You can, in fact, work from the box size you want and relative position of the molecule in that box with some simple math. That looks like the table below:
-(# Atoms) -(X Position) -(Y Position) -(Z Position) (Box Size / X Mesh) X Mesh 0.00000 0.00000 (Box Size / Y Mesh) 0.00000 Y Mesh 0.00000 (Box Size / Z Mesh) 0.00000 0.00000 Z Mesh
You specify # Atoms, X Position, Y Position, Z Position, X Mesh, Y Mesh and Z Mesh, then decide on how big your box is going to be. Also, note that X Position, Y Position, Z Position all need to be 1/2 the size of your box if you want the molecule centered. A way to help force this is to force the molecule to have its center of mass shifted to the origin using Symm=COM in your input file.
As mentioned above, a simple excel file for performing this task is provided for download at 2014june7_cubegen_excel_file.xlsx.
6. Lastly, A Procedure For Scripting The Generation Of Many Orbitals
That first stone passed, everything about making custom .cub/.cube files finally made sense. But it lead to another problem. Suppose I want to generate many molecular orbitals. Does one have to paste in the IFlag…Z3 block each time?
Thankfully, this process can be scripted to automation as well, although it's not just a matter of pasting IFlag…Z3 below each run of cubegen. Doing that produces the following…
Example:
This isn't a cubegen problem, it's a Linux issue with the interpretation of stdin. The cubegen script needs to be fed in the matrix in a file (say cubegen.dat if you always want the same .cub/.cube file generated) or via the use of an EOF call.
Cubegen.dat:
cubegen 0 MO=1 benzene.fchk benzene_MO1.cub -1 h < cubegen.dat cubegen 0 MO=2 benzene.fchk benzene_MO2.cub -1 h < cubegen.dat cubegen 0 MO=3 benzene.fchk benzene_MO3.cub -1 h < cubegen.dat ...
EOF
cubegen 0 MO=1 benzene.fchk benzene_MO1.cub -1 h << EOF -12 -6.50000 -9.00000 -11.50000 60 0.25000 0.00000 0.00000 80 0.00000 0.25000 0.00000 100 0.00000 0.00000 0.25000 EOF cubegen 0 MO=2 benzene.fchk benzene_MO2.cub -1 h << EOF -12 -6.50000 -9.00000 -11.50000 60 0.25000 0.00000 0.00000 80 0.00000 0.25000 0.00000 100 0.00000 0.00000 0.25000 EOF cubegen 0 MO=3 benzene.fchk benzene_MO3.cub -1 h << EOF -12 -6.50000 -9.00000 -11.50000 60 0.25000 0.00000 0.00000 80 0.00000 0.25000 0.00000 100 0.00000 0.00000 0.25000 EOF ...
7. What's The Deal With The Benzene Cation?
Nothing, except I saw a question in my perusing of cubegen problems and found one related to UHF wavefunctions. How do you render alpha spin orbitals and beta spin orbitals? The answer is you dig into the .log file for the orbital energies and count (to the best of my knowledge).
Benzene (21 alpha/beta-occupied)
Alpha occ. eigenvalues -- -10.18955 -10.18928 -10.18928 -10.18872 -10.18872 Alpha occ. eigenvalues -- -10.18845 -0.84761 -0.73971 -0.73971 -0.59595 Alpha occ. eigenvalues -- -0.59595 -0.51588 -0.45423 -0.43943 -0.41518 Alpha occ. eigenvalues -- -0.41518 -0.36090 -0.33862 -0.33862 -0.24750 Alpha occ. eigenvalues -- -0.24750 Alpha virt. eigenvalues -- 0.00266 0.00266 0.08636 0.14126 0.14126 Alpha virt. eigenvalues -- 0.16238 0.17957 0.17957 0.18681 0.29989 Alpha virt. eigenvalues -- 0.29989 0.31908 0.31908 0.46637 0.52628 Alpha virt. eigenvalues -- 0.54782 0.55099 0.56222 0.59294 0.60077 Alpha virt. eigenvalues -- 0.60077 0.60084 0.60084 0.62384 0.62384 Alpha virt. eigenvalues -- 0.66653 0.66653 0.74180 0.81178 0.81178 Alpha virt. eigenvalues -- 0.82134 0.83694 0.83694 0.91676 0.93745 Alpha virt. eigenvalues -- 0.93745 0.95812 1.08054 1.08054 1.12992 Alpha virt. eigenvalues -- 1.12992 1.20098 1.26111 1.30051 1.40786 Alpha virt. eigenvalues -- 1.40786 1.42585 1.42585 1.42914 1.42914 Alpha virt. eigenvalues -- 1.74102 1.76078 1.80542 1.87583 1.90680 Alpha virt. eigenvalues -- 1.90680 1.97195 1.97195 1.97924 1.97924 Alpha virt. eigenvalues -- 2.02762 2.07664 2.07664 2.29609 2.29609 Alpha virt. eigenvalues -- 2.34429 2.34429 2.35491 2.39944 2.40328 Alpha virt. eigenvalues -- 2.40328 2.44636 2.44636 2.48731 2.48731 Alpha virt. eigenvalues -- 2.50802 2.58538 2.58538 2.60300 2.65987 Alpha virt. eigenvalues -- 2.75521 2.80103 2.80103 3.03123 3.03123 Alpha virt. eigenvalues -- 3.18490 3.20485 3.21867 3.21867 3.37166 Alpha virt. eigenvalues -- 3.48298 3.48298 3.93339 4.13215 4.16289 Alpha virt. eigenvalues -- 4.16289 4.43754 4.43754 4.82384
RHF wave functions are easy as the alpha and beta spin orbitals are identical (so you just call one).
Benzene Cation (21 alpha occ, 20 beta occ)
Alpha occ. eigenvalues -- -10.44746 -10.44745 -10.44690 -10.44689 -10.41307 Alpha occ. eigenvalues -- -10.41306 -1.09893 -0.99649 -0.97270 -0.83278 Alpha occ. eigenvalues -- -0.83268 -0.74423 -0.68358 -0.67574 -0.65278 Alpha occ. eigenvalues -- -0.63494 -0.61047 -0.56837 -0.56618 -0.51141 Alpha occ. eigenvalues -- -0.47878 Alpha virt. eigenvalues -- -0.25225 -0.22671 -0.10624 -0.07758 -0.05310 Alpha virt. eigenvalues -- -0.04280 -0.01821 -0.00871 0.00401 0.08260 Alpha virt. eigenvalues -- 0.08579 0.09642 0.10056 0.25206 0.29439 Alpha virt. eigenvalues -- 0.31399 0.31852 0.34121 0.36475 0.36906 Alpha virt. eigenvalues -- 0.37451 0.38343 0.38500 0.39459 0.40284 Alpha virt. eigenvalues -- 0.43576 0.45334 0.52549 0.60260 0.60770 Alpha virt. eigenvalues -- 0.61287 0.62929 0.64337 0.70989 0.71650 Alpha virt. eigenvalues -- 0.71731 0.74333 0.85713 0.86949 0.90112 Alpha virt. eigenvalues -- 0.90952 0.98816 1.00856 1.05831 1.15646 Alpha virt. eigenvalues -- 1.17792 1.17972 1.18789 1.20601 1.20854 Alpha virt. eigenvalues -- 1.49713 1.52475 1.57000 1.65756 1.66784 Alpha virt. eigenvalues -- 1.68337 1.73545 1.74011 1.74167 1.74723 Alpha virt. eigenvalues -- 1.80258 1.82880 1.84586 2.04024 2.06015 Alpha virt. eigenvalues -- 2.12117 2.12667 2.14025 2.17682 2.18940 Alpha virt. eigenvalues -- 2.19096 2.22084 2.22451 2.24748 2.25480 Alpha virt. eigenvalues -- 2.28544 2.35165 2.36888 2.39005 2.41062 Alpha virt. eigenvalues -- 2.52629 2.57091 2.57724 2.79730 2.80863 Alpha virt. eigenvalues -- 2.95189 2.99029 2.99731 3.01110 3.14403 Alpha virt. eigenvalues -- 3.25310 3.26537 3.70063 3.88553 3.90763 Alpha virt. eigenvalues -- 3.92953 4.18629 4.20462 4.58339 Beta occ. eigenvalues -- -10.44304 -10.44303 -10.44252 -10.44250 -10.41463 Beta occ. eigenvalues -- -10.41462 -1.08758 -0.97673 -0.97028 -0.82708 Beta occ. eigenvalues -- -0.82377 -0.74165 -0.67883 -0.67164 -0.64793 Beta occ. eigenvalues -- -0.63478 -0.57727 -0.56637 -0.56323 -0.47270 Beta virt. eigenvalues -- -0.41639 -0.21435 -0.21139 -0.10438 -0.05496 Beta virt. eigenvalues -- -0.05056 -0.04232 -0.01054 -0.00739 0.00754 Beta virt. eigenvalues -- 0.08748 0.08784 0.10027 0.10356 0.25410 Beta virt. eigenvalues -- 0.30875 0.31655 0.33033 0.34430 0.37599 Beta virt. eigenvalues -- 0.38243 0.38423 0.38827 0.38857 0.40471 Beta virt. eigenvalues -- 0.40510 0.45633 0.45687 0.53548 0.60543 Beta virt. eigenvalues -- 0.61003 0.61366 0.63303 0.64325 0.71163 Beta virt. eigenvalues -- 0.71910 0.72371 0.74501 0.86611 0.87153 Beta virt. eigenvalues -- 0.90721 0.90982 0.99163 1.02443 1.07028 Beta virt. eigenvalues -- 1.17547 1.18130 1.19642 1.19672 1.20955 Beta virt. eigenvalues -- 1.21374 1.51458 1.52709 1.57335 1.66396 Beta virt. eigenvalues -- 1.67580 1.68460 1.73895 1.74747 1.75260 Beta virt. eigenvalues -- 1.75568 1.80924 1.84865 1.84936 2.06229 Beta virt. eigenvalues -- 2.06582 2.12479 2.12665 2.14334 2.18350 Beta virt. eigenvalues -- 2.18883 2.19283 2.22289 2.22978 2.25783 Beta virt. eigenvalues -- 2.25938 2.29233 2.36212 2.37068 2.39062 Beta virt. eigenvalues -- 2.42549 2.53376 2.57824 2.57840 2.79980 Beta virt. eigenvalues -- 2.80952 2.95964 2.99101 2.99875 3.01115 Beta virt. eigenvalues -- 3.14561 3.25632 3.26592 3.70353 3.89317 Beta virt. eigenvalues -- 3.92008 3.93146 4.19813 4.20623 4.58989
In the case of UHF wave functions, you specify alpha or beta using AMO= or BMO= when you run cubegen.
