#! Database calculation, run in sow/reap mode.

set {
    BASIS 6-31+G*
    DF_BASIS_SCF  cc-pVDZ-JKFIT
    DF_BASIS_SAPT cc-pVDZ-RI
    DF_BASIS_MP2  cc-pVDZ-RI
    REFERENCE RHF
    SCF_TYPE DF
    PRINT 1
    R_CONVERGENCE 11
    JOBTYPE SP
    GUESS CORE
}

db('scf','basic',mode='sow',subset=['ch4','nh3'],func=optimize,tabulate=['current energy','scf total energy'])

