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

# A B3LYP/cc-pvdz calculation for water.

basis
    cc-pvdz
end

scf
    charge  0 # Total charge.
    spin2p1 1
end

mol
    O   0.00000000000000      0.05011194954430      0.05011194954224
    H   0.00000000000000     -0.06080277603381      1.01069082652926
    H   0.00000000000000      1.01069082648951     -0.06080277607149
end

task
  energy b3lyp
  opt b3lyp
end

• You can insert comments at any place using #.

• Statements like mol ... end are called a keyword block. In this example, we have basis, scf and mol blocks. 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 b3lyp and opt b3lyp. They will be done one-by-one.