Molcas Forum

Lukhmanul Hakeem k

Member

Registered: 2024-02-05

Posts: 25

Help with Floating Center Diffuse Functions in OpenMolcas CASPT2

Dear OpenMolcas developers/users,

I am trying to run a CASPT2 calculation on phenol using the ANO-L basis set of split-valence double-zeta quality with polarization functions, and I want to include additional diffuse s and p functions (exponent 0.02) at a floating center placed at the center of mass of the phenol ring.

In my input, I have defined the floating center using a ghost atom X with the following basis section:

&GATEWAY
  Coord =molecule.xyz
  Group=Z
  Basis=ANO-L-VDZP
Basis set
X....2s2p / Inline
0.00
2 2
0.02 0.02
1.0 0.0
0.0 1.0
 X  -1.54216915   -0.02400126    0.00000000
&SEWARD
&SCF

However, when I run the calculation, I get the following error:

ERROR: 0.00 is not a keyword!, Error in keyword.

After checking the documentation, I suspect that I may be using an outdated format for the inline basis input. Could you please confirm the correct syntax for defining such floating center diffuse functions in OpenMolcas? How should I correctly specify the exponents and contraction coefficients?

Thank you very much for your help.

Kind regards,
Lukhmanul Hakeem K.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,124

Re: Help with Floating Center Diffuse Functions in OpenMolcas CASPT2

You cannot mix xyz input style (COOR keyword) and native input style (BASIS SET / END OF BASIS block). Just add the X line and coordinates inside the molecule.xyz file (and update the number of atoms).

Lukhmanul Hakeem k

Member

Registered: 2024-02-05

Posts: 25

Re: Help with Floating Center Diffuse Functions in OpenMolcas CASPT2

Dear Sir,

I sincerely appreciate your guidance. I have tried this method, but unfortunately, I am still encountering the same error. I believe the issue might be related to the way I am adding the diffuse functions, but I am not certain how to do it correctly. I would be extremely grateful if you could kindly assist me further.

Thank you very much for your time and support.

With kind regards and sincere respect,
Lukhmanul Hakeem K.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,124

Re: Help with Floating Center Diffuse Functions in OpenMolcas CASPT2

Sorry, I overlooked that you are adding functions on the X atom. My suggestion above only adds a basis-less ghost atom.

If you want to add a custom basis, you could either create a basis library file (see files in basis_libary) or write everything in native format, but you also need to specify separately the s and p functions:

&GATEWAY
  Basis set
    C.ANO-L-VDZP.
    C1   1.69636    -0.61630     0.03451 angstrom
    C2   0.83444     0.42140     0.81112 angstrom
    C3  -0.52637     0.66883     0.15501 angstrom
    C4  -1.68791     0.12890     0.69474 angstrom
    C5  -2.91760     0.34464     0.08886 angstrom
    C6  -2.99942     1.10455    -1.06557 angstrom
    C7  -1.84585     1.65110    -1.61147 angstrom
    C8  -0.62067     1.43436    -1.00577 angstrom
    C9   3.10024    -0.73960     0.72493 angstrom
  End of basis
  Basis set
    N.ANO-L-VDZP.
    N10  1.06820    -1.96659     0.07386 angstrom
  End of basis
  Basis set
    O.ANO-L-VDZP.
    O11  3.99988     0.06565     0.58019 angstrom
    O12  3.22721    -1.84113     1.54983 angstrom
  End of basis
  Basis set
    H.ANO-L-VDZP.
    H13 -3.95834     1.27368    -1.53838 angstrom
    H14 -1.90498     2.25084    -2.51104 angstrom
    H15  0.27407     1.86671    -1.43565 angstrom
    H16 -1.63388    -0.45969     1.60179 angstrom
    H17 -3.81399    -0.07963     0.52341 angstrom
    H18  0.69260     0.06733     1.82985 angstrom
    H19  1.39723     1.35217     0.85654 angstrom
    H20  1.84658    -0.25527    -0.98713 angstrom
    H21  1.34863    -2.48130    -0.77445 angstrom
    H22  0.04607    -1.86029     0.00258 angstrom
    H23  2.37749    -2.33035     1.40224 angstrom
  End of basis
  Basis set
    X....1s1p / Inline
    0.00 1
    * s functions
    1 1
    0.02
    1.0
    * p functions
    1 1
    0.02
    1.0
    X   -1.76290     0.88669    -0.45528 angstrom
  End of basis

Lukhmanul Hakeem k

Member

Registered: 2024-02-05

Posts: 25

Re: Help with Floating Center Diffuse Functions in OpenMolcas CASPT2

Dear Sir,

I sincerely thank you for your kind support. The calculation is now running successfully.

With kind regards and sincere respect,
Lukhmanul Hakeem K.