Dear developers;
I am new user of NWCHEM (less than a week) and my major is solid state.
Firstly thanks for your nice job of BQ which is very useful;
As I seen the
http://nwchemgit.github.io/index.php/Release62:Bq
The reading order ins "x y z q" and this also what I found in
/src/bq inside one of the subroutine (I am not sure).
However when I tried my example as well as example in the link the reading order
looks to be "q x y z".
To describe more I used the example in the link:
INPUT <<
bq
2.384 1.738 1.380 -0.9
2.448 1.608 0.416 0.45
1.560 1.268 1.608 0.45
end
>> OUTPUT
Number of centers: 3
1 Bq 1.73800000 1.38000000 -0.90000000 charge 2.38400000
2 Bq 1.60800000 0.41600000 0.45000000 charge 2.44800000
3 Bq 1.26800000 1.60800000 0.45000000 charge 1.56000000
Total Bq charge: 6.39200000000000
I tried in a different way means::
<< INPUT
q x y z
-0.9 2.384 1.738 1.380
0.45 2.448 1.608 0.416
0.45 1.560 1.268 1.608
>> OUTPUT
Name: default
Number of centers: 3
1 Bq 2.38400000 1.73800000 1.38000000 charge -0.90000000
2 Bq 2.44800000 1.60800000 0.41600000 charge 0.45000000
3 Bq 1.56000000 1.26800000 1.60800000 charge 0.45000000
Total Bq charge: 0.000000000000000E+000
Now it looks fine.
I thought it may come from writing in fortran routine but this not the case.
I put the q=0 to see whether I can get the same calculation as no-charge calculation.
The result is, YES I can get it when I put the charge in the first column.
Originally, I did test for CH4 (-1), and increasing the charge (+) should bring down the
HOMO because of Madelung potential and the result is same. I have correct results
by locating charge in first column.
I am not familiar with the NWCHEM routines and I couldn't find the bug therefore
I report it.
Please let me know I am correct and column should be displace or not.
Best regards;
Shahab
|