parameter

value

lattice parameter
(Å)

bulk modulus
(GPa)

atomization energy
(kcal/mol)

Integration of

1

3.9289

-

–84.8

total energy

2

3.9118

-

–103.9

(parameter 1)

3

4.0003

77.75

–82.9

4

4.0014

77.63

–83.1

integration

1

4.0001

78.01

–82.8

of matrix elements

2

4.0003

77.75

–82.8

(parameter 2)

3

4.0003

77.75

–82.9

4

4.0003

77.75

–82.9

Auxiliary basis set

1

3.9753

82.52

–78.5

(parameter 3)

2

4.0003

77.75

–82.9

3

4.0003

77.75

–82.9

experiment

4.05

76

–77