With the help of EgorTrushin (thanks a lot!) and by comparing to the terminal output, the format of mov2asc is as follows:
Let N be the number of basis functions.
First, N occupation numbers, up to 3 in each line (supposedly if N/3 is not integer, then the last line with occupation numbers will not be full).
Then N eigenvalues.
Finally N eigenvectors each of size N (again, not sure if each eigenvector starts from a new line).
Last two values are the total SCF energy and nuclear repulsion energy.
ASCII part of .movecs:
0.200000000000000E+01 0.200000000000000E+01 0.200000000000000E+01
...
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
-0.110544313656806E+02 -0.110544290828113E+02 -0.110544284753984E+02
...
0.117849117291811E+01 0.117849717833092E+01 0.117850221343180E+01
0.912202618125009E-07 -0.232907191786075E-06 -0.109972836618029E-05
...
-0.211955770460815E-02 0.209713735715346E-02 0.527219847662861E-03
-0.224420203192950E+04 0.837570677639371E+04
Here is a relevant part of terminal output
...
Final RHF results
------------------
Total SCF energy = -2244.202031929501
One-electron energy = -19757.338765148339
Two-electron energy = 9137.429956825124
Nuclear repulsion energy = 8375.706776393714
...
Final eigenvalues
-----------------
1
1 -11.0544
2 -11.0544
...
298 1.1785
299 1.1785
300 1.1785
...
Final MO vectors
----------------
global array: scf_init: MOs[1:300,1:300], handle: -1000
1 2 3 4 5 6
----------- ----------- ----------- ----------- ----------- -----------
1 -0.02529 0.07737 -0.03605 -0.08453 -0.05837 0.06251
...
295 296 297 298 299 300
----------- ----------- ----------- ----------- ----------- -----------
...
299 -0.19062 0.04948 0.05697 0.15658 0.08765 0.13066
300 0.24404 0.00724 -0.06867 -0.19289 -0.17304 -0.08865
By comparing the terminal output of first MO to that in the .movecs, it appears that .movecs contains localized molecular orbitals (i.e. after applying unitary transformation).
I think this info should be added to README of mov2asc to save users from detective work.
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