Hi everyone,
I tried to use the “Spectroscopic Constants for Diatomics” function as described in
http://www.psicode.org/psi4manual/master/diatomic.html
Here is my stupid input file, constant.dat
rvals=[2.5, 3.0, 4.0]
energies=[-161532.066290, -161532.703420, -161532.663434]
driver.diatomic.anharmonicity(‘rvals’, ‘energies’, ‘output.dat’)
By executing the input file as
psi4 constant.dat constant_out.dat
I received the following message
Traceback (most recent call last):
File “”, line 19, in
NameError: name ‘driver’ is not defined
May I know what is the reason for this issue and how to fix it? (I know three points are not enough…)