MP2 Energies with PSI4

Pyrazole.inp

#! MP2 cc-pVDZ gradient for the H2O molecule.


molecule pyr {
0 1
N          1.03435        0.06135        0.04027
C          2.37479        0.14799        0.05192
C          3.21797        1.23076        0.05844
C          4.51299        0.67646        0.06886
N          4.49937       -0.65931        0.06942
N          3.18587       -0.95563        0.05776
H          2.90971       -1.92916        0.05355
H          0.44852        0.89261        0.05974
H          0.51823       -0.81310        0.06559
H          2.94465        2.27496        0.05569
H          5.46487        1.19140        0.07615
}
set basis aug-cc-pvtz
set scf_type df
set guess sad
set freeze_core true
energy('mp2')

module load Langs/Python/3.5-anaconda
source activate ENV_NAME