Hi,
I am trying to reconstruct the electron density of the atoms. Instead of taking the detour of a cube file, I wish to directly load the movecs file. So far I have compiled the mov2asc utility and obtain the following for a Helium atom. However I am not sure what the numbers mean in each line (sorry for my limited quantum chemistry background).
# This is an NWChem movecs file translated by mov2asc
981a7f6fee7ef062596bfa459c6b9860
62cfef2d1eb772bcb6698ac9693a92a3
dft
Wed Jan 25 12:10:43 2017
dft
1
8
ao basis
1
1
1
0.200000000000000E+01
-0.488339552436639E+00
0.100000000000000E+01
-0.277146869129468E+01 0.000000000000000E+00
Apparently this has to be combined with the stdout file which says:
Basis "ao basis" -> "ao basis" (cartesian)
-----
He (Helium)
-----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 6.36242139E+00 0.154329
1 S 1.15892300E+00 0.535328
1 S 3.13649790E-01 0.444635
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
He STO-3G 1 1 1s
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
He STO-3G 1 1 1s
But I am not sure how to connect the information from each file. Could someone give an explanation, perhaps using this specific example? Thanks!
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