[molpro-user] geometry optimization - inactive keyword

[Attila Bende]

Dear Molpro Users,

A would appreciate if somebody could help me in a special geometry
optimization calculation.
A would optimize a geometry using the MCSCF method at the second
excited state level, but keeping at each step an internal coordinate
distance frozen.
Here is my input:
________________________________

SYMMETRY,NOSYM
ORIENT,NOORIENT
ANGSTROM
rco=1.197781
geometry={
c1;
c2,  c1, 1.398110;
c3,  c2, 1.398005, c1, 120.383282;
c4,  c3, 1.397741, c2, 119.482115, c1, -0.079972;
c5,  c4, 1.397909, c3, 120.009645, c2, 0.089040;
c6,  c5, 1.402349, c4, 120.974589, c3, 0.082324;
h1,  c1, 1.082803, c2, 119.954099, c3, -179.547068;
h2,  c2, 1.083791, c3, 119.992577, c4, 179.800175;
h3,  c3, 1.083619, c2, 120.302521, c1, -179.791730;
h4,  c4, 1.083873, c3, 120.162639, c2, -179.554119;
h5,  c5, 1.085314, c4, 119.246226, c3, -179.409279;
c7,  c6, 1.518832, c5, 120.307255, c4, 179.292051;
h6,  c7, 1.091182, c6, 109.192297, c5, 27.617780;
h7,  c7, 1.089351, c6, 109.664300, c5, 144.765944;
c8,  c7, 1.511412, c6, 113.762271, c5, -93.745467;
c9,  c8, 1.346631, c7, 123.559455, c6, 95.890734;
n1,  c9, 1.387630, c8, 122.567130, c7, -178.768447;
c10, n1, 1.363373, c9, 123.415176, c8, 0.040337;
n2, c10, 1.374907, n1, 113.781750, c9, -0.641502;
c11, n2, 1.382811, c10, 127.854062, n1, -0.178329;
h8,  c9, 1.081242, c8, 122.462123, c7, 0.649766;
h9,  n1, 1.000780, c9, 120.893807, c8, 179.371238;
o1, c10, 1.197641, n1, 123.518284, c9, 179.576065;
h10, n2, 1.005001, c10, 115.577857, n1, -179.013322;
o2, c11, rco, n2, 120.499505, c10, -178.070363;
}
basis=dzp
{hf;occ,53;wf,106,1,0}
multi;occ,58;closed,46;wf,106,1,0;state,3;maxiter,25
distances=[1.214,1.230,1.246,1.262,1.278,1.294,1.310,1.326,1.342,1.358]
i=0
do ir=1,#distances
i=i+1
rco=distances(ir)
multi;occ,58;closed,46;wf,106,1,0;state,3;maxiter,25
cpmcscf,grad,state=3.1
{optg,space=zmat,coord=bmat;inactive,rco}
put,xyz,5BU_barrier_S2.xyz,OLD
nbo,level=1
enddo
________________________________________________________

At the beginning of the optimization routine I got the following error:

Geometry optimization using default procedure for command MULTI
opttyp=RF  optfull= T
? Error
? Inactive directive illegal for optimization in 3N coordinates
? The problem occurs in optinp

Any help is highly appreciate

Thanks in advance
Attila

-- 
Dr. Bende Attila (PhD)
Senior Researcher I

***********************************************************************
National Institute of R&D of Isotopic and Molecular Technology
Str. Donath nr.65-103, C.P.700
Cluj-Napoca, R-400293, Romania
Phone:+40-264-584037, ext. 194, Fax: +40-264-420042
e-mail: bende at itim-cj.ro, attlbende at yahoo.co.uk
Web: http://www.itim-cj.ro/~bende/index.html
         http://www.researcherid.com/rid/A-6539-2008
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