Closed evaleev closed 9 years ago
[EdBookPro:~/test/mpqc] evaleev% cat mp2f12_c2h4mp2cabssingles00ccpvdzccpvqz2.in % molecule specification molecule: ( xyz_file = "ch2.xyz" ) % basis set specification basis: ( name = "cc-pVDZ" puream = true molecule = $:molecule ) mpqc: ( checkpoint = no savestate = no restart = no integrals: () % molecular coordinates for optimization coor: ( molecule = $:molecule generator: ( molecule = $:molecule ) ) do_energy = yes do_gradient = no % method for computing the molecule's energy mole: ( molecule = $:molecule basis = $:basis coor = $..:coor memory = 32000000 stdapprox = "C" corr_factor = none cabs_singles = true integrals: () nfzc = 0 ansatz: (diag=true) aux_basis: ( name = "aug-cc-pV5Z" puream = true molecule = $:molecule ) df_basis: ( name = "cc-pVQZ-RI" molecule = $:molecule ) abs_method = cabs+ reference: ( molecule = $:molecule basis = $:basis total_charge = 0 multiplicity = 1 memory = 32000000 guess_wavefunction: ( molecule = $:molecule total_charge = 0 multiplicity = 2 basis: ( molecule = $:molecule name = "DZ (Dunning)" ) memory = 32000000 ) ) ) optimize = yes % optimizer object for the molecular geometry opt: ( max_iterations = 20 function = $..:mole update: () convergence: ( cartesian = yes energy = $..:..:mole ) ) )
[EdBookPro:~/test/mpqc] evaleev% cat ch2.xyz: 3
H 0.000000000 0.989216397 0.427150055 C 0.000000000 0.000000000 0.000000000 H 0.000000000 -0.989216397 0.427150055
[EdBookPro:~/test/mpqc] evaleev% cat mp2f12_c2h4mp2cabssingles00ccpvdzccpvqz2.in % molecule specification molecule: (
xyz_file = "ch2.xyz"
)
% basis set specification
basis: (
name = "cc-pVDZ"
puream = true
molecule = $:molecule
)
mpqc: (
checkpoint = no
savestate = no
restart = no
integrals: ()
% molecular coordinates for optimization
coor: (
molecule = $:molecule
generator: (
molecule = $:molecule
)
)
do_energy = yes
do_gradient = no
% method for computing the molecule's energy
mole: (
molecule = $:molecule
basis = $:basis
coor = $..:coor
memory = 32000000
stdapprox = "C"
corr_factor = none
cabs_singles = true
integrals: ()
nfzc = 0
ansatz: (diag=true)
aux_basis: (
name = "aug-cc-pV5Z"
puream = true
molecule = $:molecule
)
df_basis: (
name = "cc-pVQZ-RI"
molecule = $:molecule
)
abs_method = cabs+
reference: (
molecule = $:molecule
basis = $:basis
total_charge = 0
multiplicity = 1
memory = 32000000
guess_wavefunction: (
molecule = $:molecule
total_charge = 0
multiplicity = 2
basis: (
molecule = $:molecule
name = "DZ (Dunning)"
)
memory = 32000000
)
)
)
optimize = yes
% optimizer object for the molecular geometry
opt: (
max_iterations = 20
function = $..:mole
update: ()
convergence: (
cartesian = yes
energy = $..:..:mole
)
)
)
[EdBookPro:~/test/mpqc] evaleev% cat ch2.xyz: 3
H 0.000000000 0.989216397 0.427150055 C 0.000000000 0.000000000 0.000000000 H 0.000000000 -0.989216397 0.427150055