Molcas Forum

emiranda

Member

Registered: 2024-05-28

Posts: 5

CASPT2 Analytical Gradients Not Printing in OpenMolcas 24.02

Hello everyone,

I am using OpenMolcas for non-adiabatic dynamics simulations, and I require CASPT2 analytical gradients for each time-step. However, in the latest version of OpenMolcas (24.02), these gradients are not being printed after the ALASKA module, despite using the PNEW and POLD flags.

Here is my input file:

&GATEWAY
Coord = openmolcas.xyz
Basis = 6-31g*
Group = NoSymm
RICD

&SEWARD
DoAnalytical

&RASSCF
FileOrb = openmolcas.RasOrb
Spin = 1
Nactel = 2 0 0
Inactive = 20
Ras2 = 2
CiRoot = 2 2 1

&CASPT2
IPEA=0.00
IMAGINARY=0.10
XMultistate=all
GRDT

&ALASKA
Root = 2
PNEW

I have also tried running the calculation with only the RASSCF method, but the analytical gradient results still do not appear. I used the SHOW, PNEW, and POLD flags after the ALASKA module, but none of these worked. The output always ends with "Happy landing!" Here is an example of the output:

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

                                              &ALASKA

                                   only a single process is used
                       available to each process: 25 GB of memory, 1 thread?
                                            pid: 3373617
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()


                     Threshold for contributions to the gradient: 1.000E-07


                    ********************************************
                    * Symmetry Adapted Cartesian Displacements *
                    ********************************************


           Irreducible representation : a
           Basis function(s) of irrep: x, y, xy, Rz, z, xz, Ry, yz, Rx, I

 Basis Label        Type   Center Phase
   1   C1           x         1     1
   2   C1           y         1     1
   3   C1           z         1     1
   4   C2           x         2     1
   5   C2           y         2     1
   6   C2           z         2     1
   7   C3           x         3     1
   8   C3           y         3     1
   9   C3           z         3     1
  10   C4           x         4     1
  11   C4           y         4     1
  12   C4           z         4     1
  13   C5           x         5     1
  14   C5           y         5     1
  15   C5           z         5     1
  16   C6           x         6     1
  17   C6           y         6     1
  18   C6           z         6     1
  19   H7           x         7     1
  20   H7           y         7     1
  21   H7           z         7     1
  22   H8           x         8     1
  23   H8           y         8     1
  24   H8           z         8     1
  25   H9           x         9     1
  26   H9           y         9     1
  27   H9           z         9     1
  28   H10          x        10     1
  29   H10          y        10     1
  30   H10          z        10     1
  31   H11          x        11     1
  32   H11          y        11     1
  33   H11          z        11     1
  34   H12          x        12     1
  35   H12          y        12     1
  36   H12          z        12     1

                     No automatic utilization of translational and rotational invariance of the energy is employed.

 A total of 498723. entities were prescreened and 498723. were kept.
--- Stop Module: alaska at Tue May 28 14:14:55 2024 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
    saved to directory /home/ely/Documents/molecules/3bp/gradients/test
--- Module alaska spent 3 seconds ---

.##################.
.# Happy landing! #.
.##################.

    Timing: Wall=11.73 User=10.23 System=0.82

I have tested the same input with only RASSCF in an older version of OpenMolcas (such as 19) and the gradients are printed as expected. However, I need the CASPT2 analytical results, which were introduced in a recent update.

Could anyone provide assistance or guidance on how to resolve this issue?

Thank you in advance!

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,204

Re: CASPT2 Analytical Gradients Not Printing in OpenMolcas 24.02

It's a silly bug introduced recently, so I guess if you use the actual 24.02 tag (and not the latest master) it should work.

In the file src/alaska/alaska.F90, there's a line that says "iPrint = nPrint(iRout)", well, it should be moved a few lines down, after "call Inputg(LuSpool)".