EnvironmentΒΆ

  • Self-consistent field calculation with polarizable environment

    @jobs
    task: scf
    @end
    
    @method settings
    basis: aug-cc-pvdz
    potfile: pe.pot
    @end
    
    @molecule
    charge: 0
    multiplicity: 1
    xyz:
    O    1.2361419   1.0137761  -0.0612424
    H    0.5104418   0.8944555   0.5514190
    H    1.9926927   1.1973129   0.4956931
    @end
    
  • Example potential file

    @COORDINATES
    6
    AA
    O   -0.9957202   0.0160415   1.2422556
    H   -1.4542703  -0.5669741   1.8472817
    H   -0.9377950  -0.4817912   0.4267562
    O   -0.2432343  -1.0198566  -1.1953808
    H    0.4367536  -0.3759433  -0.9973297
    H   -0.5031835  -0.8251492  -2.0957959
    @MULTIPOLES
    ORDER 0
    6
    1      -0.67444408
    2       0.33722206
    3       0.33722206
    4      -0.67444408
    5       0.33722206
    6       0.33722206
    @POLARIZABILITIES
    ORDER 1 1
    6
    1       5.73935090    0.00000000    0.00000000    5.73935090    0.00000000    5.73935090
    2       2.30839051    0.00000000    0.00000000    2.30839051    0.00000000    2.30839051
    3       2.30839051    0.00000000    0.00000000    2.30839051    0.00000000    2.30839051
    4       5.73935090    0.00000000    0.00000000    5.73935090    0.00000000    5.73935090
    5       2.30839051    0.00000000    0.00000000    2.30839051    0.00000000    2.30839051
    6       2.30839051    0.00000000    0.00000000    2.30839051    0.00000000    2.30839051
    EXCLISTS
    6     3
    1     2     3   
    2     1     3   
    3     1     2   
    4     5     6   
    5     4     6   
    6     4     5