| 4:32:11 PM PDT - Mon, Apr 28th 2014 |
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Hi,
At present it is not possible to change this from the input file. So there are only two options available to you:
1. Above the Mulliken charges per atom a table is printed that gives the Mulliken charges per basis function. By adding all the charges associated with basis functions on 1 particular atom the total Mulliken charge of that atom is recovered. The table for the basis functions lists the charges in 6 decimal places.
2. If the solution given ad 1. is not sufficient you will need to change the print format in the code. To do that you will need to change file nwchem/src/ddscf/mull_pop.F and edit line 215. Change the string f8.2 to something like f14.8 to get 8 decimal places. Of course you will need to recompile the mull_pop.F file and relink NWChem.
I hope this helps, Huub
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