[molpro-user] AIMS not reading inital momenta

[Gabriel Freitas]

Dear molpro users/developers,

I'm trying to perform a AIMS trajectory specifying initial momenta instead
of doing standard samplings. The problem is that the initial momenta given
is not being read. The corresponding files are as follow:

*Geometry.dat:*

   UNITS=ANG
        5
X1  0.226707876  1.54860805  7.12387356
X2 -0.201399539  1.10690738  7.45922101
X3 -0.135985033  1.89880715  9.26828747
X4 -0.064964325  1.78959108  8.36970196
X5  0.175641021  2.65608635  8.80329899
Momenta:
X1  5.2742467920  0.4623106270  0.1090012330
X2 -0.3497877210 -0.2012876050  0.4642698440
X3  0.0815010823  0.3953913210 -0.4911153070
X4  0.0947156466 -0.1953009890 -0.0691696517
X5 -0.1006758000 -0.4611133530 -0.0129861184

--------------------------------------------------------------------------

*Control.dat:*

 &control

!------ Initialization -------!
 InitState=1
 iRndSeed=101
 InitialCond='NoSample'
 Temperature=10.0

!------ Simulation Properties -------!
 IMethod=0              !Single- state dynamics - no couplings.
 NumParticles=5         !Number of atoms
 NumStates=1            !number of electronic states
 IRestart=0

!-------- Integration and numerics --------!
 TimeStep=2.06706          !timestep for integration
 SimulationTime=206.706  !integration time
!MinTimeStep=1.0        !minimum adaptive timestep
!------- Ouput options ---------!
....

-------------------------------------------------------------------

*Input:*

memory,400,M
SYMMETRY,nosym
ORIENT,noorient
GEOMTYP=xyz
GEOMETRY={
   5
QCISD(T)/xxx  ENERGY=?
X1  0.226707876  1.54860805  7.12387356
X2 -0.201399539  1.10690738  7.45922101
X3 -0.135985033  1.89880715  9.26828747
X4 -0.064964325  1.78959108  8.36970196
X5  0.175641021  2.65608635  8.80329899
}
BASIS=xxx

MPINIT={
{hf;wf,X,0,0}
qcisd(t)
}

MPCALC={
 ! Calculate Energy and Forces
 show,itimestep,itrj;
 {hf;wf,X,0,0}
 qcisd(t)
 ener(1)=energy(1)
 pop;density
 force
}

aims,dir='.'

-------------------------------------------

In the output E.dat, the EKineticCl is always 0.0 for the initial step, and
the all the momenta outputed TrajDump.1 are 0.0 for time 0, regardless my
input in Geometry.dat.

Any help will be very appreciated.

Best wishes,

Gabriel
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