optimization of geometry using the RelCASSCF within the external magnetic field

[valievrashid]

Dear Staff! I am trying to optimize the molecular structure with the external magnetic field. But after the HF step I have an error: Segmentation fault. My molecule is not large (14 atoms) and the input file is given below. BAGEL can't show any comment. Only the

• SCF iteration converged.
• METHOD: HF 490.91

I tried to use mpi and without. Is it the problem of compilation or?

{"bagel" :[
{
"title" : "molecule",
"basis" : "svp",
"df_basis" : "svp-jkfit",
"basis_type" : "giao",
"magnetic_field" :[0.0, 0.0, 3.0],
"tesla" :true,
"angstrom" : true,
"geometry" : [
]},
{
"title" : "hf"
},
{
"title" : "zcasscf",
"nstate" : 1,
"nact" : 10,
"nclosed" : 37,
"active" : [38,39,40,41,42,43,44,45,46,47],
"maxiter" :500

},
{
"title" : "optimize",

"opttype" : "energy",
"target" : 0,
"adaptive":false,
"method" : [ {
"title" : "zcasscf",
"nstate" : 1,
"nact" : 10,
"nspin" : 0,
"nclosed" :37,
"maxiter":500,
"charge":0,
"maxiter_micro":500,
"thresh":5e-7,
"maxiter" :500

} ]
}
]}

[valievrashid]

Sorry, now I undestood my mistake. I can't use nstate, I need to use state... But, Is it possible to optimize the geometry within the external magnetic field??

[shiozaki]

Sorry for a very slow response. There’s no analytic gradient but you should be able to use finite difference.