I am trying out incremental FCI (iFCI) example , but it gave me some runtime error in the output log file.
Could anyone advise ?
input file
$molecule
0 1
C 0.0000000000 0.0000000000 0.0020303630
C 0.0000000000 0.0000000000 1.3369696370
H 0.9228964204 0.0000000000 -0.5679991115
H -0.9228964204 0.0000000000 -0.5679991115
H 0.9228964204 0.0000000000 1.9069991115
H -0.9228964204 0.0000000000 1.9069991115
$end
$rem
METHOD hf
BASIS 6-31G*
SCF_ALGORITHM rca_diis
SYMMETRY off
SYM_IGNORE true
$end
@@@@
$molecule
0 3
read
$end
$rem
EXCHANGE HF
CORRELATION CCVB
CCVB_METHOD 4
GVB_RESTART 0
GVB_ORB_CONV 6
BASIS 6-31G*
UNRESTRICTED false
SCF_GUESS read
SYMMETRY off
SYM_IGNORE true
$end
@@@@
$molecule
0 1
read
$end
$rem
EXCHANGE HF
CORRELATION IFCI
BASIS 6-31G*
AUX_BASIS RIMP2-VDZ
IFCI_TUPLES 2
IFCI_READ 0
IFCI_TRIPLETS 1
IFCI_ZETA 55
HBCI_EPS1 1000
IFCI_REF_ITER 0
$end