(1) as usually I want to type make to only compile the file I just modified and then link to executable. But to my surprise, it goes over the whole compilation again, which takes a long time. Is there a way to avoid it?
(2) I am trying to work with fractional nuclear charge, so I used some input file as the following
start h2o
title "Water in 6-31g basis set"
geometry units au
O 0.00000000 0.00000000 0.00000000
Z 0.00000000 1.43042809 -1.10715266 charge 0.1
H 0.00000000 -1.43042809 -1.10715266
end
basis
Z library 6-31g
H library 6-31g
O library 6-31g
end
task scf
then, it complains
0:0:geom_input:center is neither atom nor bq:: -1
which is quite understandable if my interpretation is right to link the charge to a specified basis set file. So, how can I possibly fix this issue? (I want to use H library 6-31g for the factitious Z atom).
Thank you very much!
John
|