mirror of
https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-08-31 00:03:50 +02:00
23 lines
447 B
INI
23 lines
447 B
INI
|
[energy]
|
||
|
type: Threshold
|
||
|
doc: Energy CC
|
||
|
interface: ezfio
|
||
|
|
||
|
[cc_mode]
|
||
|
type: character*(32)
|
||
|
doc: mode CCD CCSD CCSD(T).
|
||
|
interface: ezfio,provider,ocaml
|
||
|
default:CCSD
|
||
|
|
||
|
[cc_thresh]
|
||
|
type: Threshold
|
||
|
doc: Threshold on the convergence of the Coupled-Cluster residual.
|
||
|
interface: ezfio,provider,ocaml
|
||
|
default: 1.e-10
|
||
|
|
||
|
[cc_n_it_max]
|
||
|
type: Strictly_positive_int
|
||
|
doc: Maximum number of Coupled-Cluster iterations.
|
||
|
interface: ezfio,provider,ocaml
|
||
|
default: 500
|