Optimization and derivatives¶
Source: gateway project 17, engine 1.3.1, commit 05361a3cc99fbad3da557084e41e21e690e5a27e. This parser reference is pinned to source version 1.3.1; it does not expand the capabilities of an installed 1.3.0 engine.
Put native controls in opt(...), ts(...), meci(...), mecp(...) or the applicable path driver. hess(...) owns Hessian controls. Do not write optimize(...) as a second primary calculation. The geometric section and older SciPy controls remain compatibility-only; accepted native controls depend on the driver.
Put geometry controls on the calculation¶
mrsf(nstate=3)/bhhlyp/6-31g* opt(S0,maxit=100,coordsys=tric)
geom="""
C 0.357265 0.223227 -0.756478
C 0.096381 0.077437 0.592011
H -0.777577 0.294630 -0.911117
H 0.439342 -0.722961 -1.305394
H 0.454605 0.792671 1.330762
H -0.570016 -0.665004 1.050215
"""
| Canonical request | Meaning and constraint |
|---|---|
opt(S0,maxit=100,coordsys=tric) |
Optimize the physical state using native coordinates; MRSF S0 maps to internal istate=1. |
meci(S0,S1) |
Two distinct same-spin states for a crossing search. |
mecp(S0,T0) |
Different spin manifolds; do not copy MECI-only controls. |
hess(S0,type=auto) |
Hessian dispatch: auto, analytical or numerical. Auto falls back when analytic derivatives are unavailable. |
hess(S0,type=numerical,dx=0.01,nproc=1) |
Finite-difference displacement and positive worker count; inspect displacement units in the numerical workflow reference. |
coordsys, trust and convergence thresholds belong inside the applicable
primary driver. optimize(...) is not a second generic section call.
Legacy geometric(...), step_size and older NEB controls are not mechanical
aliases for native coordinates or force thresholds. Explicit analytical
Hessians fail for unsupported models/settings; parser acceptance does not
establish derivative availability. Thermochemistry temperature is in kelvin
(raw default 298.15) and must be positive.
Exact-source keyword appendix¶
Scientific references¶
Geometry and reaction paths; BaekA MECI.
Source chain: canonical lowering → schema conversion → calculation validation → consumer entry point. Consumer links locate the relevant subsystem; they do not prove every listed key is read or executed.
optimize¶
Detailed meaning, units and restrictions. These pages retain stable URLs and explain canonical controls; raw names identify schema storage, not sectioned input.
| Raw section.key | Canonical spelling / ownership | Converter | Raw schema default |
|---|---|---|---|
optimize.lib |
route / global / primary driver; see concepts |
str |
oqp |
optimize.optimizer |
not available in .oqp; API compatibility only |
str |
bfgs |
optimize.step_size |
not available in .oqp; API compatibility only |
float |
0.1 |
optimize.step_tol |
not available in .oqp; API compatibility only |
float |
1e-2 |
optimize.maxit |
route / global / primary driver; see concepts |
int |
30 |
optimize.mep_maxit |
not available in .oqp; API compatibility only |
int |
10 |
optimize.rmsd_grad |
route / global / primary driver; see concepts |
float |
1e-4 |
optimize.rmsd_step |
route / global / primary driver; see concepts |
float |
1e-3 |
optimize.max_grad |
route / global / primary driver; see concepts |
float |
3e-4 |
optimize.max_step |
route / global / primary driver; see concepts |
float |
2e-3 |
optimize.istate |
route / global / primary driver; see concepts |
int |
1 |
optimize.jstate |
route / global / primary driver; see concepts |
int |
2 |
optimize.kstate |
route / global / primary driver; see concepts |
int |
3 |
optimize.states |
route / global / primary driver; see concepts |
iarray |
empty |
optimize.imult |
route / global / primary driver; see concepts |
int |
1 |
optimize.jmult |
route / global / primary driver; see concepts |
int |
3 |
optimize.energy_shift |
route / global / primary driver; see concepts |
float |
1e-6 |
optimize.energy_gap |
route / global / primary driver; see concepts |
float |
1e-5 |
optimize.meci_search |
route / global / primary driver; see concepts |
str |
auto |
optimize.qmmm_output |
route / global / primary driver; see concepts |
str |
empty |
optimize.qmmm_radius |
route / global / primary driver; see concepts |
float |
0.0 |
optimize.qmmm_active |
route / global / primary driver; see concepts |
str |
empty |
optimize.qmmm_freeze |
route / global / primary driver; see concepts |
str |
empty |
optimize.mecp_search |
route / global / primary driver; see concepts |
str |
auto |
optimize.gap_sigma |
route / global / primary driver; see concepts |
float |
10.0 |
optimize.pen_sigma |
route / global / primary driver; see concepts |
float |
1.0 |
optimize.pen_alpha |
route / global / primary driver; see concepts |
float |
0.0 |
optimize.pen_incre |
route / global / primary driver; see concepts |
float |
1.0 |
optimize.pen_delta |
route / global / primary driver; see concepts |
float |
0.025 |
optimize.pen_jump |
route / global / primary driver; see concepts |
farray |
10,10,25,25,100,100,1000,1000,3000 |
optimize.gap_weight |
route / global / primary driver; see concepts |
float |
1.0 |
optimize.init_scf |
route / global / primary driver; see concepts |
bool |
False |
| ## oqp |
Detailed meaning, units and restrictions. These pages retain stable URLs and explain canonical controls; raw names identify schema storage, not sectioned input.
| Raw section.key | Canonical spelling / ownership | Converter | Raw schema default |
|---|---|---|---|
oqp.coordsys |
route / global / primary driver; see concepts |
str |
auto |
oqp.trust |
route / global / primary driver; see concepts |
float |
0.2 |
oqp.trust_max |
route / global / primary driver; see concepts |
float |
0.5 |
oqp.auto_recovery |
route / global / primary driver; see concepts |
bool |
True |
oqp.recovery_maxit |
route / global / primary driver; see concepts |
int |
30 |
oqp.recovery_trust |
route / global / primary driver; see concepts |
float |
0.02 |
oqp.freeze |
route / global / primary driver; see concepts |
str |
empty |
oqp.follow |
route / global / primary driver; see concepts |
int |
0 |
oqp.init_hessian |
route / global / primary driver; see concepts |
str |
model |
oqp.model_hessian |
route / global / primary driver; see concepts |
str |
auto |
oqp.hessian_update |
route / global / primary driver; see concepts |
str |
auto |
oqp.gpr_history |
route / global / primary driver; see concepts |
int |
8 |
oqp.gpr_length_scale |
route / global / primary driver; see concepts |
float |
0.5 |
oqp.ts_search |
route / global / primary driver; see concepts |
str |
prfo |
oqp.ts_product |
route / global / primary driver; see concepts |
str |
empty |
oqp.ts_guess |
route / global / primary driver; see concepts |
str |
empty |
oqp.neb_interpolation |
route / global / primary driver; see concepts |
str |
linear |
oqp.spring |
route / global / primary driver; see concepts |
float |
0.05 |
oqp.climb |
route / global / primary driver; see concepts |
bool |
True |
oqp.fmax |
route / global / primary driver; see concepts |
float |
2e-3 |
oqp.frms |
route / global / primary driver; see concepts |
float |
2e-3 |
oqp.climb_fmax |
route / global / primary driver; see concepts |
float |
0.05 |
oqp.neb_dt |
route / global / primary driver; see concepts |
float |
0.5 |
oqp.maxmove |
route / global / primary driver; see concepts |
float |
0.2 |
oqp.align |
route / global / primary driver; see concepts |
bool |
True |
oqp.opt_ends |
route / global / primary driver; see concepts |
bool |
True |
oqp.end_fmax |
route / global / primary driver; see concepts |
float |
1e-3 |
oqp.neb_output |
route / global / primary driver; see concepts |
str |
empty |
oqp.irc_step |
route / global / primary driver; see concepts |
float |
0.1 |
oqp.irc_direction |
route / global / primary driver; see concepts |
str |
forward |
oqp.mep_step |
route / global / primary driver; see concepts |
float |
0.1 |
oqp.path_gtol |
route / global / primary driver; see concepts |
float |
1e-4 |
| ## geometric |
Detailed meaning, units and restrictions. These pages retain stable URLs and explain canonical controls; raw names identify schema storage, not sectioned input.
| Raw section.key | Canonical spelling / ownership | Converter | Raw schema default |
|---|---|---|---|
geometric.coordsys |
not available in .oqp; API compatibility only |
str |
tric |
geometric.trust |
not available in .oqp; API compatibility only |
float |
0.1 |
geometric.tmax |
not available in .oqp; API compatibility only |
float |
0.3 |
geometric.convergence_set |
not available in .oqp; API compatibility only |
str |
GAU |
geometric.prefix |
not available in .oqp; API compatibility only |
str |
geometric |
geometric.hessian |
not available in .oqp; API compatibility only |
str |
never |
geometric.irc_direction |
not available in .oqp; API compatibility only |
str |
forward |
geometric.constraints_file |
not available in .oqp; API compatibility only |
str |
empty |
geometric.enforce |
not available in .oqp; API compatibility only |
float |
0.0 |
geometric.conmethod |
not available in .oqp; API compatibility only |
int |
0 |
| ## neb |
Detailed meaning, units and restrictions. These pages retain stable URLs and explain canonical controls; raw names identify schema storage, not sectioned input.
| Raw section.key | Canonical spelling / ownership | Converter | Raw schema default |
|---|---|---|---|
neb.product |
route / global / primary driver; see concepts |
str |
empty |
neb.nimage |
route / global / primary driver; see concepts |
int |
5 |
neb.k |
not available in .oqp; API compatibility only |
float |
1.0 |
neb.maxg |
not available in .oqp; API compatibility only |
float |
0.1 |
neb.avgg |
not available in .oqp; API compatibility only |
float |
0.05 |
neb.climb |
not available in .oqp; API compatibility only |
float |
0.5 |
neb.align |
not available in .oqp; API compatibility only |
bool |
True |
neb.optep |
not available in .oqp; API compatibility only |
bool |
False |
| ## hess |
Detailed meaning, units and restrictions. These pages retain stable URLs and explain canonical controls; raw names identify schema storage, not sectioned input.
| Raw section.key | Canonical spelling / ownership | Converter | Raw schema default |
|---|---|---|---|
hess.type |
route / global / primary driver; see concepts |
string |
auto |
hess.state |
route / global / primary driver; see concepts |
int |
0 |
hess.dx |
route / global / primary driver; see concepts |
float |
0.01 |
hess.nproc |
route / global / primary driver; see concepts |
int |
1 |
hess.read |
route / global / primary driver; see concepts |
bool |
False |
hess.restart |
route / global / primary driver; see concepts |
bool |
False |
hess.temperature |
route / global / primary driver; see concepts |
farray |
298.15 |
hess.clean |
route / global / primary driver; see concepts |
bool |
False |
hess.symmetry_unique |
route / global / primary driver; see concepts |
bool |
False |