I am trying to run a CASSCF computation for this open-shell polycarbene species. It has 10 unpaired electrons.

I get a sementation fault during the setup of the CI strings.

I can run this calculation exactly as is in our CASSCF code, so I don’t think it is a problem with the input.

memory 10 gb

molecule carbene_5 {

0 1

C 0.0000000000 5.9214795174 9.3001889023

C 0.0000000000 7.7764762644 7.4269789748

C 0.0000000000 7.0785588292 4.8096893821

C 0.0000000000 4.4591187281 4.2215442482

C 0.0000000000 2.5538628248 6.1127538172

C 0.0000000000 3.3543262487 8.7005013213

H 0.0000000000 6.4895198549 11.2723392210

H 0.0000000000 9.7510057483 7.9618546187

H 0.0000000000 3.8920402612 2.2526801633

H 0.0000000000 1.9667494814 10.2035875985

C 0.0000000000 0.0000000000 5.3539456265

C 0.0000000000 -2.5538628248 6.1127538172

C 0.0000000000 -3.3543262487 8.7005013213

C 0.0000000000 -4.4591187281 4.2215442482

C 0.0000000000 -5.9214795174 9.3001889023

H 0.0000000000 -1.9667494814 10.2035875985

C 0.0000000000 -7.0785588292 4.8096893821

H 0.0000000000 -3.8920402612 2.2526801633

C 0.0000000000 -7.7764762644 7.4269789748

H 0.0000000000 -6.4895198549 11.2723392210

H 0.0000000000 -9.7510057483 7.9618546187

C 0.0000000000 8.8370151372 2.8082804336

C 0.0000000000 -8.8370151372 2.8082804336

C 0.0000000000 -11.4027492215 2.0904415055

C 0.0000000000 -12.0074993789 -0.5243687665

C 0.0000000000 -13.4586333052 3.8551546968

C 0.0000000000 -14.5393714607 -1.4230941699

H 0.0000000000 -10.4789414832 -1.8887264688

C 0.0000000000 -15.9512576649 2.9954578072

H 0.0000000000 -13.0841991896 5.8662503814

C 0.0000000000 -16.5244304986 0.4226939416

H 0.0000000000 -17.4819981944 4.3625745096

H 0.0000000000 -18.4803140548 -0.1770352134

C 0.0000000000 11.4027492215 2.0904415055

C 0.0000000000 13.4586333052 3.8551546968

C 0.0000000000 12.0074993789 -0.5243687665

C 0.0000000000 15.9512576649 2.9954578072

H 0.0000000000 13.0841991896 5.8662503814

C 0.0000000000 14.5393714607 -1.4230941699

H 0.0000000000 10.4789414832 -1.8887264688

C 0.0000000000 16.5244304986 0.4226939416

H 0.0000000000 17.4819981944 4.3625745096

H 0.0000000000 18.4803140548 -0.1770352134

C 0.0000000000 14.9635053736 -4.0493221673

C 0.0000000000 -14.9635053736 -4.0493221673

C 0.0000000000 16.7607237441 -6.0263593178

C 0.0000000000 15.8789435150 -8.5755034964

C 0.0000000000 19.4319839152 -5.6388690843

C 0.0000000000 17.5589742987 -10.5978109262

H 0.0000000000 13.8560181448 -8.9085223741

C 0.0000000000 21.0908119718 -7.6823849105

H 0.0000000000 20.1842234179 -3.7352081099

C 0.0000000000 20.1762827887 -10.1703189699

H 0.0000000000 16.8348312442 -12.5171604070

H 0.0000000000 23.1136334070 -7.3377253198

H 0.0000000000 21.4826258986 -11.7506799281

C 0.0000000000 -16.7607237441 -6.0263593178

C 0.0000000000 -15.8789435150 -8.5755034964

C 0.0000000000 -19.4319839152 -5.6388690843

C 0.0000000000 -17.5589742987 -10.5978109262

H 0.0000000000 -13.8560181448 -8.9085223741

C 0.0000000000 -21.0908119718 -7.6823849105

H 0.0000000000 -20.1842234179 -3.7352081099

C 0.0000000000 -20.1762827887 -10.1703189699

H 0.0000000000 -16.8348312442 -12.5171604070

H 0.0000000000 -23.1136334070 -7.3377253198

H 0.0000000000 -21.4826258986 -11.7506799281

units bohr

}

set globals{

reference rhf

basis 6-31g

df_basis_mp2 cc-pvdz-ri

scf_type df

RESTRICTED_DOCC [59, 8, 8,56]

active [3, 2, 3, 2 ]

mcscf_type df

mcscf_maxiter 100

calc_s_squared true

}

set_num_threads(8)

refscf, refwfn = energy(‘casscf’, return_wfn=True)