[SOLVED] Obtaining isotopic shift from force constants

HSF · 2019-07-23 21:56:05

Dear Molcas users,

I have another newbee question. How can I calculate the harmonic frequencies with a different isotope? Also I noticed the symmetry is missing from the normal modes output.

&GATEWAY

   Symmetry information:
      ---------------------
 
                    --- Group Generators ---
                    Reflection in the xy-plane  
 
                    Character Table for Cs 
 
                             E   s(xy)
                    a'       1     1  x, y, xy, Rz
                    a"       1    -1  z, xz, Ry, yz, Rx, I

[...]

  Numerical differentiation is finished!

 Observe that the harmonic oscillator analysis is only valid at stationary points!

 Note that rotational and translational degrees have been automatically removed.


 Harmonic frequencies in cm-1

 IR Intensities in km/mol

                        1         2         3         4         5         6
 
     Frequency:       133.83    172.28    282.87    628.64    705.16   1111.85                                          
 
     Intensity:    3.749E+01 4.847E+01 4.501E+00 1.144E+02 9.942E+00 1.887E+02

This is what I tried:

&MCKINLEY
&MCLR
&MCLR
MASS
N = 15.000109

I got the frequencies from &MCKINLEY, but the MCLR part didn't work.

Any help is appreciated!

Ignacio · 2019-07-24 09:20:19

MCLR works when MCKINLEY computes analytical frequencies. For numerical frequencies (which seems to be the case), MCKINLEY just delegates to a SLAPAF loop. In that case you can set the masses in GATEWAY (ISOTopes keyword), and if you do the calculation with symmetry, you will possibly only get the symmetry-conserving frequencies.

HSF · 2019-07-24 09:28:25

I tried that, but I am getting this:

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

                                              &GATEWAY

                                   only a single process is used
                      available to each process: 2.0 GB of memory, 20 threads
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    ISOTOPES is not a keyword!, Error in keyword.                        ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################

Among other syntaxes, I tried:

&GATEWAY
Coord = geo.xyz
Group = Z
Basis Set = ANO-RCC-VTZP
Isotopes
1
3 15.0

And does this require to recalculate the force constants? Which program do I have to call when I successfully ran gateway? Would MCKINLEY not calculate everything again?

Thank you very much for your help.

Ignacio · 2019-07-24 09:34:43

You need a fairly recent (Open)Molcas version for the ISOTopes keyword. And yes, you'd probably need to recalculate the frequencies.

HSF · 2019-07-24 09:46:48

That's bad news, since those calculations can take extremely long time and all information is already there sad

   This run of MOLCAS is using the pymolcas driver

                             OPE
                             OPE          NMOL  CASOP  ENMOLC A   SO
                 OPE        NMOLC        AS  OP EN  MO LC     AS  OP
                OPENM       OL CA        SO  PE NM  OL CA     SOP EN
                OP EN      MO   LC       AS  OP ENMOL  CASO   PENMOL
                OP  EN     MO   LC       AS  OP EN     MO     LC ASO
               OP   E  NMOL  C  AS       OP  EN MO     LC     AS  OP
               OP  E   NMO   LC AS        OPEN  MO     LCASOP EN   M
               O  PEN   MO  LCA  SO
            OPE   NMO   L   CAS    OP
        OPENMOL  CASOP     ENMOL   CASOPE
     OPENMOLCA   SOPENMOLCASOPEN   MOLCASOPE
    OPENMOLCAS   OP           EN   MOL    CAS
    OPENMOLCAS       OP  ENM        O     LCA
    OPENMOLCAS    OPEN  MOLCASO     P  E  NMO
    OPENMOLCAS     OP               E  N  MOL
    OPENMOLCA   SO           PENM   O  L  CAS    OPEN    MO    LCAS
    OPENMOLCA   SOP           ENM   O  L  CAS   OP  EN  MOLC  AS   O
    OPENMOLCA   SOPE           NM      O  LCA   S      OP  EN MO
    OPENMOLC                AS         O  PEN   M      OL  CA  SOPE
    OPENMO        LCASOPE  NMOL        C  ASO   P      ENMOLC     AS
    OPE     NMO      LCA  SO     P     E   NM   OL  CA SO  PE N   MO
          OPENMOLCA            SOPE   NMO        LCAS  O    P  ENMO
     OPENMOLCASOPENMOLCASOPENMOLCASOPENMOLCA
        OPENMOLCASOPENMOLCASOPENMOLCASOPE
            OPENMOLCASOPENMOLCASOPENM
               OPENMOLCASOPENMOLCA        version v18.09 ?
                   OPENMOLCASO
                       OPE                tag

 OpenMolcas is free software; you can redistribute it and/or modify it
 under the terms of the GNU Lesser General Public License version 2.1.
 OpenMolcas is distributed in the hope that it will be useful, but it
 is provided "as is" and without any express or implied warranties.
 For more details see the full text of the license in the file
 LICENSE or in <http://www.gnu.org/licenses/>.

                 Copyright (C) The OpenMolcas Authors
           For the author list and the recommended citation,
                   consult the file CONTRIBUTORS.md

           *************************************************
           * pymolcas version py2.03                       *
           *   build 0aa52ec107dd4b912aa2660913896468      *
           *   (after the EMIL interpreter by V. Veryazov) *
           *************************************************

Can you use this information if my version is in fact too old? I was just made available on our cluster by my request in late May.

Ignacio · 2019-07-24 11:54:50

Whoever compiled/installed that didn't retain the version information, all it says is that it's 18.09 or later. But there was some small format change in the banner on 18-09-15, which doesn't seem to be there, so I would guess that's a bare 18.09. The ISOTopes keyword was introduced a couple of months later. I believe the normal output for numerical frequencies will also show single isotope substitutions too...

HSF · 2019-07-24 12:37:29

Thank you, I pulled the current state and it works with

ISOTopes = 1
3 15

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Announcement

#1 2019-07-23 21:56:05

[SOLVED] Obtaining isotopic shift from force constants

#2 2019-07-24 09:20:19

Re: [SOLVED] Obtaining isotopic shift from force constants

#3 2019-07-24 09:28:25

Re: [SOLVED] Obtaining isotopic shift from force constants

#4 2019-07-24 09:34:43

Re: [SOLVED] Obtaining isotopic shift from force constants

#5 2019-07-24 09:46:48

Re: [SOLVED] Obtaining isotopic shift from force constants

#6 2019-07-24 11:54:50

Re: [SOLVED] Obtaining isotopic shift from force constants

#7 2019-07-24 12:37:29

Re: [SOLVED] Obtaining isotopic shift from force constants

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