how to enhance Mulliken output format --- printing more sig digits?


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I try to do the following calculation, want the local charge to have more sig digits.



echo

start hz

title "hz with fractional nuclear charge"

geometry units au
Bq_H 0.00000000 0.00000000 0.00000000 charge 1.1
H 0.00000000 -0.75000000 0.00000000
end

charge 0.1

basis
Bq_H library H 6-311g**
H library 6-311g**
end

dft
mulliken
print "mulliken ao"
xc pbe0
end

task dft



The output are the following,

   Atom       Charge   Shell Charges
----------- ------ -------------------------------------------------------
1 X 1 1.07 0.37 0.42 0.27 0.00
2 H 1 0.93 0.31 0.35 0.26 0.00

I hope it could give me several more significant digits. How should I modify the input file to achieve that? Thanks,

Forum Regular
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

Clicked A Few Times
Thanks, this really helps!


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