Dear all,
no matter how much memory I specify, the CASSCF program stops
with
==> Setting up CI strings <==
init_int_matrix: trouble allocating memory
rows = 3, cols = -29791
Many thanks in advance.
Peter
molecule qmspeedtest {
Fe 0.0000000 0.0000000 -2.3347264
Cl 0.0000000 1.8826125 -3.5713817
Cl 0.0000000 -1.8826125 -3.5713817
N 0.0000000 0.0000000 -0.1184195
N -1.9866692 0.0000000 -1.6504522
N 1.9866692 0.0000000 -1.6504522
C -1.1685556 0.0000000 0.5258942
C -1.2119745 0.0000000 1.9372224
H -2.1660161 0.0000000 2.4742825
C 0.0000000 0.0000000 2.6273255
C 1.2119745 0.0000000 1.9372224
H 2.1660161 0.0000000 2.4742825
C 1.1685556 0.0000000 0.5258942
C 2.3123702 0.0000000 -0.3952277
C 3.7033694 0.0000000 0.1397070
H 4.4500013 0.0000000 -0.6689713
H 3.8885731 -0.8844093 0.7771415
H 3.8885731 0.8844093 0.7771415
C -2.3123702 0.0000000 -0.3952277
C -3.7033694 0.0000000 0.1397070
H -3.8885731 0.8844093 0.7771415
H -3.8885731 -0.8844093 0.7771415
H -4.4500013 0.0000000 -0.6689713
H 0.0000000 0.0000000 3.7233871
H 2.7826885 0.0000000 -2.2941396
H -2.7826885 0.0000000 -2.2941396
}
set {
basis def2-SVP
guess sad
scf_type direct
frozen_docc [12,0,6,3]
RESTRICTED_DOCC [32,5,20,11]
reference rhf
active [2, 1, 1, 0]
CI_MAXITER 100
}
energy(‘casscf’)
ORBITALS:
NMO = 290
FROZEN CORE = 21 RESTR CORE = 68
FROZEN VIRT = 0 RESTR VIRT = 197
DROPPED CORE = 89 DROPPED VIRT = 197
EXPLICIT CORE= 0 ORBS IN CI = 4
NUM ALP = 73 NUM BET = 73
NUM ALP EXPL = -16 NUM BET EXPL = -16
IOPEN = no
DOCC = 33 6 21 13
SOCC = 0 0 0 0
FROZEN DOCC = 12 0 6 3
RESTRICTED DOCC = 32 5 20 11
ACTIVE = 2 1 1 0
RESTRICTED UOCC = 65 32 59 41
FROZEN UOCC = 0 0 0 0
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