Commit a1c627df authored by Alexander.Zech's avatar Alexander.Zech

Add simple ALMO templates

parent b58e869d
......@@ -273,7 +273,7 @@ $$rem
sym_ignore = true
method = adc(2)
ee_states = 0
basis $basis
basis = $basis
mem_static = 1024
mem_total = $memory
adc_davidson_maxiter = 900
......@@ -338,7 +338,7 @@ $$rem
sym_ignore = true
method = adc(2)
ee_states = 0
basis $basis
basis = $basis
mem_static = 1024
mem_total = $memory
adc_davidson_maxiter = 900
......@@ -878,7 +878,7 @@ max_scf_cycles = 0
scf_final_print = 1
$$end""")
HF_chelpg = Template("""
HF_chelpg = Template("""$$comment
$comment
$$end
......@@ -947,3 +947,66 @@ psi4.energy("sapt0/$basis", molecule=mol)
print_out("Yay, I finished!")
""")
ALMO2_HF = Template("""$$comment
$comment
$$end
$$rem
jobtype = eda
eda2 = 1 !nDQ
method = hf
basis = $basis
symmetry = false
sym_ignore = true
mem_static = 1024
mem_total = $memory
thresh = 14
scf_convergence = 8
!frgm_method = stoll
eda_bsse = true
n_frozen_core = 0
$$end
$$molecule
$charge_tot $multiplicity_tot
--
$charge_a $multiplicity_a
$frag_a
--
$charge_b $multiplicity_b
$frag_b
$$end
""")
ALMO2_MP2 = Template("""$$comment
$comment
$$end
$$rem
jobtype = eda
eda2 = 1 !nDQ
exchange = hf
correlation = rimp2
basis = $basis
aux_basis = $aux_basis
symmetry = false
mem_static = 1024
mem_total = $memory
thresh = 14
scf_convergence = 8
frgm_method = stoll
eda_bsse = true
n_frozen_core = 0
$$end
$$molecule
$charge_tot $multiplicity_tot
--
$charge_a $multiplicity_a
$frag_a
--
$charge_b $multiplicity_b
$frag_b
$$end
""")
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