Input File Format
In Qbics, most computational settings are given in a single input file. The following one is a basic Qbics input file:
water.inp
1# A B3LYP/cc-pvdz calculation for water.
2
3basis
4 cc-pvdz
5end
6
7scf
8 charge 0 # Total charge.
9 spin2p1 1
10end
11
12mol
13 O 0.00000000000000 0.05011194954430 0.05011194954224
14 H 0.00000000000000 -0.06080277603381 1.01069082652926
15 H 0.00000000000000 1.01069082648951 -0.06080277607149
16end
17
18task
19 energy b3lyp
20 opt b3lyp
21end
You can insert comments at any place using
#.Statements like
mol ... endare called a keyword block. In this example, we havebasis,scfandmolblocks. They give details about how calculations should be done by Qbics.A special block is
task. It tells Qbics what tasks to do. In this example, there are two calculations:energy b3lypandopt b3lyp. They will be done one-by-one.