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Pages: 1

#1 2023-03-30 14:19:11

wsr1999
Member
Registered: 2023-03-27
Posts: 8

error when calculating NAC at MS-CASPT2 level

Dear MOLCAS developers,

I'm using the latest version of OpenMolcas(v23.02) to calculate the non-adiabatic coupling matrix using the analytical gradients of CASPT2 module as the way test 436.input did.Here is my input file:

&GATEWAY
   coord      = s0.xyz
   basis      = 6-31G*
   group      = C1
   RICD

&SEWARD

&RASSCF
   nactel      = 8 0 0
   ras2        = 8
   charge      = 0
   spin        = 1
   rlxroot     = 1
   ciroot      = 3 3 1
   fileorb     = guess.RasOrb

&CASPT2
   Multistate  = 3 1 2 3
   IPEA        = 0.0
   RLXROOT     = 2
   GRDT

&ALASKA
   ROOT        = 2

&CASPT2
   Multistate  = 3 1 2 3
   IPEA        = 0.0
   RLXROOT     = 3
   GRDT

&ALASKA
   ROOT        = 3

&CASPT2
   Multistate  = 3 1 2 3
   IPEA        = 0.0
   NAC         = 2 3

&ALASKA
   NAC         = 2 3

However, after the first 2 grads calculated, when it comes to calculating the NACM, it gives the error:

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

                                              &ALASKA

                       only a single process is used, running in SERIAL mode
                       available to each process: 320 GB of memory, 1 thread
                                            pid: 119231
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    ERROR: Numerical nonadiabatic coupling not implemented               ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
[ process      0]: xquit (rc =    128): _INTERNAL_ERROR_
abort:
--- Stop Module: alaska at Thu Mar 30 20:33:03 2023 /rc=_RC_FLOATING_EXCEPTION_ ---
*** files: xmldump
    saved to directory /home/wsr/molcas/test/nac

.############################.
.# Floating point exception #.
.############################.

    Timing: Wall=1088.85 User=890.11 System=137.43

I'm wondering if there is any problem with my input file, it would be a great help if this question can be answered.

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#2 2023-03-30 14:38:50

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 1,085

Re: error when calculating NAC at MS-CASPT2 level

I think you still need to add the GRDT keyword (it is not used in 436.input because it's implicit in a DoWhile loop).

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#3 2023-03-30 15:46:01

wsr1999
Member
Registered: 2023-03-27
Posts: 8

Re: error when calculating NAC at MS-CASPT2 level

Ignacio wrote:

I think you still need to add the GRDT keyword (it is not used in 436.input because it's implicit in a DoWhile loop).

Dear Ignacio.
Thanks for your reply! I have tried to add an extra GRDT keyword in CASPT2 module:

&CASPT2
   Multistate  = 3 1 2 3
   IPEA        = 0.0
   IMAG        = 0.2
   RLXROOT     = 2
   GRDT
   NAC         = 2 3
END OF INPUT

&ALASKA
   NAC         = 2 3

I wonder if I do not specify the RLXROOT in CASPT2 module, which RLXROOT will it be? The calculation itself can end normally, but the result of the CSF derivative coupling is all zero:

 *****************************************************
 *                                                   *
 *              CI derivative coupling               *
 *                                                   *
 *****************************************************

  Irreducible representation: a
 ------------------------------------------------------------------------------------------
                              X                       Y                       Z
 ------------------------------------------------------------------------------------------
  C1               -1.19508251800717E-05    9.17432045932173E-06    6.28852011161115E-04
  C2               -2.91409362779027E-05    1.57594356049629E-05    3.25205781803298E-04
  C3               -2.05910137616024E-05   -7.48528111034936E-05   -2.87431864552909E-03
  C4               -3.43443432716725E-05    3.46054288994097E-05    7.98675140444842E-04
  C5                2.52606723697441E-05   -1.66492496643611E-05   -1.74777070467855E-04
  C6                1.48218495312855E-05    2.32090509908137E-05    3.91350953501332E-05
  H7               -5.90482593488642E-07    4.99500544233208E-07    4.51832262482812E-05
  H8                4.05047504720969E-07    1.52860872096112E-06   -3.57967245542091E-04
  C9                8.19391385130782E-05    2.22563568134426E-05    2.50095398340852E-03
  H10               1.33424370723031E-06    1.89228579422605E-06   -1.61189411841831E-04
  H11              -1.63254880372957E-06   -9.16321734127153E-07   -6.49068632462262E-06
  C12              -7.72043874831445E-05   -4.45990256788911E-05   -1.52604485465530E-03
  C13               3.91207320187552E-05    3.49513914585427E-05    1.41169988103623E-04
  H14               7.35544386069811E-07    1.08991325739187E-06   -1.45946530695079E-04
  H15              -9.29883430596029E-07    2.10933743771997E-06   -9.36483232428152E-04
  O16               5.94314711530768E-05   -8.48993370062211E-06    5.95190455822736E-04
  O17              -4.66642783817617E-05   -1.56828809955861E-06    1.10885199513840E-03
 ------------------------------------------------------------------------------------------

 ******************************************************
 *                                                    *
 *              CSF derivative coupling               *
 *                                                    *
 ******************************************************

  Irreducible representation: a
 ------------------------------------------------------------------------------------------
                              X                       Y                       Z
 ------------------------------------------------------------------------------------------
  C1                0.00000000000000E+00    0.00000000000000E+00    0.00000000000000E+00
  C2                0.00000000000000E+00    0.00000000000000E+00    0.00000000000000E+00
  C3                0.00000000000000E+00    0.00000000000000E+00    0.00000000000000E+00
  C4                0.00000000000000E+00    0.00000000000000E+00    0.00000000000000E+00
  C5                0.00000000000000E+00    0.00000000000000E+00    0.00000000000000E+00
  C6                0.00000000000000E+00    0.00000000000000E+00    0.00000000000000E+00
  H7                0.00000000000000E+00    0.00000000000000E+00    0.00000000000000E+00
  H8                0.00000000000000E+00    0.00000000000000E+00    0.00000000000000E+00
  C9                0.00000000000000E+00    0.00000000000000E+00    0.00000000000000E+00
  H10               0.00000000000000E+00    0.00000000000000E+00    0.00000000000000E+00
  H11               0.00000000000000E+00    0.00000000000000E+00    0.00000000000000E+00
  C12               0.00000000000000E+00    0.00000000000000E+00    0.00000000000000E+00
  C13               0.00000000000000E+00    0.00000000000000E+00    0.00000000000000E+00
  H14               0.00000000000000E+00    0.00000000000000E+00    0.00000000000000E+00
  H15               0.00000000000000E+00    0.00000000000000E+00    0.00000000000000E+00
  O16               0.00000000000000E+00    0.00000000000000E+00    0.00000000000000E+00
  O17               0.00000000000000E+00    0.00000000000000E+00    0.00000000000000E+00
 ------------------------------------------------------------------------------------------

               Energy difference: -4.506609E-02

 *******************************************************
 *******************************************************
 *                                                     *
 *              Total derivative coupling              *
 *                                                     *
 *******************************************************

  Irreducible representation: a
 ------------------------------------------------------------------------------------------
                              X                       Y                       Z
 ------------------------------------------------------------------------------------------
  C1               -1.19508251800717E-05    9.17432045932173E-06    6.28852011161115E-04
  C2               -2.91409362779027E-05    1.57594356049629E-05    3.25205781803298E-04
  C3               -2.05910137616024E-05   -7.48528111034936E-05   -2.87431864552909E-03
  C4               -3.43443432716725E-05    3.46054288994097E-05    7.98675140444842E-04
  C5                2.52606723697441E-05   -1.66492496643611E-05   -1.74777070467855E-04
  C6                1.48218495312855E-05    2.32090509908137E-05    3.91350953501332E-05
  H7               -5.90482593488642E-07    4.99500544233208E-07    4.51832262482812E-05
  H8                4.05047504720969E-07    1.52860872096112E-06   -3.57967245542091E-04
  C9                8.19391385130782E-05    2.22563568134426E-05    2.50095398340852E-03
  H10               1.33424370723031E-06    1.89228579422605E-06   -1.61189411841831E-04
  H11              -1.63254880372957E-06   -9.16321734127153E-07   -6.49068632462262E-06
  C12              -7.72043874831445E-05   -4.45990256788911E-05   -1.52604485465530E-03
  C13               3.91207320187552E-05    3.49513914585427E-05    1.41169988103623E-04
  H14               7.35544386069811E-07    1.08991325739187E-06   -1.45946530695079E-04
  H15              -9.29883430596029E-07    2.10933743771997E-06   -9.36483232428152E-04
  O16               5.94314711530768E-05   -8.48993370062211E-06    5.95190455822736E-04
  O17              -4.66642783817617E-05   -1.56828809955861E-06    1.10885199513840E-03
 ------------------------------------------------------------------------------------------

               norm:       0.0046
++ I/O STATISTICS

Is it normal or I used the wrong RLXROOT?

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#4 2023-03-30 16:10:57

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 1,085

Re: error when calculating NAC at MS-CASPT2 level

I'm not sure, but I would guess that RLXROOT is ignored and only NAC has an effect. And about the CSF, it might be that it's not implemented.

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#5 2023-03-31 11:31:00

vkj
Member
Registered: 2019-04-10
Posts: 29

Re: error when calculating NAC at MS-CASPT2 level

Ignoring the CSF contribution  has been stated has applying the electronic translation factor correction ,as given in this publication.  https://pubs.acs.org/doi/10.1021/jz3006173

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#6 2023-04-01 03:20:09

wsr1999
Member
Registered: 2023-03-27
Posts: 8

Re: error when calculating NAC at MS-CASPT2 level

vkj wrote:

Ignoring the CSF contribution  has been stated has applying the electronic translation factor correction ,as given in this publication.  https://pubs.acs.org/doi/10.1021/jz3006173

Thanks! I also read this article in the manual and added the keyword NOCSF to get the NAC and am now working on testing it.

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#7 2023-04-01 03:23:17

wsr1999
Member
Registered: 2023-03-27
Posts: 8

Re: error when calculating NAC at MS-CASPT2 level

Ignacio wrote:

I'm not sure, but I would guess that RLXROOT is ignored and only NAC has an effect. And about the CSF, it might be that it's not implemented.

You are right! I tested and found the RLXROOT keyword does not matter in &CASPT2 module when calculating the NAC, as for CSF, I'm still working on testing. Thanks for your reply!

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#8 2023-06-16 14:33:44

cuplmu
Member
Registered: 2023-06-16
Posts: 5

Re: error when calculating NAC at MS-CASPT2 level

Maybe also a small addition to that topic. The MOLCAS_PRINT level seems also to be of importance. It definitely works in the default normal mode but if it is chosen as silent (0) or terse (1) it crashes. Does the routine for analytical coupling vectors read information from the log file?
Edit:
Also the PRINt command in the RASSCF programm conflicts with analytic CASPT2 gradients and couplings! With e.g. 

PRINt= 6 2 1 1 1 0 0 0 0

For both examples this results in

 
 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Location: get_dArray                                                 ###
 ###                                                                         ###
 ###                                                                         ###
 ###    Data not defined: RASSCF OrbE                                        ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
--- Stop Module: caspt2 at Tue Jun 20 10:44:32 2023 /rc=_RC_FLOATING_EXCEPTION_ ---

Last edited by cuplmu (2023-06-20 10:01:33)

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