NACME calculations

[Pooja Chahal]

Hey,
I am trying to perform a quasi-diabatisation using the DDR procedure.
I am calculating NACME for 2 states but in my all outputs I got value of NACME 0 , Mixing angle , diabatic energies their value seems to be fine .But for NACME only 0 comes in all the outputs .
I had attached my input .
Please check .
Is there any mistake in the input.

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[Piotr Gniewek]

Dear Pooja,

I think your geometry (given either in xyz or z-matrix form) must explicitely depend on a variable that is changed in the finite difference method. 

I tried using r1 in place of the fixed value "3.7" in the xyz coordinates that you use, like this:

   Angstrom
   geometry={
       C                  0.00000        0.00000          -1.29648
      C                  0.00000        0.00000          -2.58396
      C                  0.00000        0.00000           0.00000
      C                  0.00000        0.00000           1.29648
      C                  0.00000        0.00000           2.58396
      H                 0.000000           0.00000          r1
     }

however, this leads to an error, which I think may be a Molpro bug: Molpro thinks the coordinates of the H atoms are 0,0,0 and detects a collision of this atom with carbon 3. But this hydrogen atom should have coordinates 0, 0, 3.7  as that is the value of the variable r1. You can see the error message in the file xyz_variable_error.out that I attach.

So it looks like xyz input doesn't work here. For this reason I decided to rewrite your input in z-matrix form:

Angstrom
geometry={
C1
C2,C1,1.28748
X1,C2,1,C1,90 ! dummy atom out of the molecular axis
C3,C2,1.29648,C1,180,X1,0
C4,C3,1.29648,C2,180,X1,0
C5,C4,1.28748,C3,180,X1,0
H,C5,r1,C4,180,X1,0
    }

I also changed the way the geometry parameters are initialized:

r=[1.11604]
dr=[0,0.0002,-0.0002]
r1=r(1)

And the way the geometry parameters are updated - line 52 in the new input:

r1=r(i)+dr(j)

I also changed the way the "capr" array (indexed variable) is updated - line 111 in the new input:

capr(i)=r1

I think this way it makes more sense (but I am not sure)

You can find the modified input in the attached file C5Hp_2.inp. I did not run a test calculation for this input as I do not have enough computational resources at the moment.

I hope the modified input will be helpful.

With best regards

Piotr Gniewek