I get a lower amount of steps in orca, compared to deMon2k.
In deMon2k I use something like:
DYNAMICS STEP=1.2 MAX=50000 INT=10
BASIS
Y (QECP11|SD)
Li (DZVP)
H (DZVP)
ECPS
Y (QECP11|SD)
AUXIS
Y (GEN-A2*)
Li (GEN-A2)
H (GEN-A2)
SCFTYPE MAX=4000 TOL=5.0E-7
VXCTYPE PW86 AUXIS
BATH NOSE NHC=3 T=300
VELOCITIES RANDOM T=300.0
LPCONSERVE ON
SHIFT 0.3
GEOMETRY CARTESIAN ANGSTROM
H 0.000 0.000 0.000
.
.
and in orca
! MD BP86 D3 def2-TZVP
%md
initvel 300_K
timestep 1.0_fs
thermostat NHC 300_K timecon 10.0_fs
dump position stride 1 filename “trajectory.xyz”
Restart IfExists
run 50000
end
* XYZ 0 2
H 0.000 0.000 0.000
.
.