Problem in SAPT2+(3)dMP2 calculation

Dear all,

I am trying to run a SAPT2+(3)dMP2/aTZ calculation (Gold standard according to J. Chem. Phys. 2014, 140, 094106) on a small test system (methane dimer) using Psi4 1.0rc. Since I cannot upload the input and output files that I get (apparently new users are not allowed to do that), here are only the important parts. I have requested “energy(‘sapt2+(3)dmp2’)” in the input. The calculation runs without errors, however, when it comes to computation the SAPT interaction energy contributions, I get the following header:

//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// SAPT2+(3)DMP2 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//

This looks fine, however, then the following appears after the information for the Laplace Denominator:

    SAPT0  
Ed Hohenstein
 6 June 2009

The problem is that now the program only calculates the SAPT0 terms. I have computed already SAPT2(CCD)dMP2/aTZ interaction on the same system and that works perfectly fine, so the additional terms are computed. Could there be an error in the code regarding that? Is it known and already fixed in the current version of Psi4? I am happy for any input in that regard. If somebody would want to see the actual input I use and the output I get, I am happy to send it per mail.

Thank you already in advance for your help.

Best,
Robert

Go ahead and post (not attached) the input here (3 backticks, paste, 3 backticks) and the header of the output file where it gives the code version. I’ll run it in a modern psi4 and see what happens.

Here is the input:

``
memory 64 Gb

molecule HH {
0 1
H 4.013917000000 -0.800256000000 -5.299202000000
C 3.270645000000 -0.704130000000 -4.512866000000
H 2.512145000000 -1.472238000000 -4.633405000000
H 2.805095000000 0.275356000000 -4.571651000000
H 3.749636000000 -0.818903000000 -3.544858000000

0 1
H 1.234547000000 -1.387476000000 -1.794926000000
C 0.728475000000 -0.430185000000 -1.879042000000
H 1.452003000000 0.371887000000 -1.764744000000
H -0.028388000000 -0.350401000000 -1.103912000000
H 0.257751000000 -0.354976000000 -2.854948000000

 units angstrom
 no_reorient
 symmetry c1

}

set globals {
basis aug-cc-pVTZ
df_basis_scf aug-cc-pVTZ-jkfit
df_basis_sapt aug-cc-pVTZ-ri
guess sad
scf_type df
}

set sapt {
print 1
freeze_core true
debug 1
}

energy(‘sapt2+(3)dmp2’)
``

Probably, you don’t need that much memory.

Unfortunately, in the output file the code version is not provided, it only says “(no tag)”:

``
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 (no tag) Driver

                      Git: Rev {detached?}  

J. M. Turney, A. C. Simmonett, R. M. Parrish, E. G. Hohenstein,
F. A. Evangelista, J. T. Fermann, B. J. Mintz, L. A. Burns, J. J. Wilke,
M. L. Abrams, N. J. Russ, M. L. Leininger, C. L. Janssen, E. T. Seidl,
W. D. Allen, H. F. Schaefer, R. A. King, E. F. Valeev, C. D. Sherrill,
and T. D. Crawford, WIREs Comput. Mol. Sci. 2, 556-565 (2012)
(doi: 10.1002/wcms.93)

                     Additional Contributions by
A. E. DePrince, U. Bozkaya, A. Yu. Sokolov, D. G. A. Smith, R. Di Remigio,
R. M. Richard, J. F. Gonthier, H. R. McAlexander, M. Saitow, and
B. P. Pritchard
-----------------------------------------------------------------------

``

I get the same result when I do “psi4 -V”. However, as I said in my previous post, it is Psi4 1.0rc from 2016.

Your input worked just fine on my current Psi4. There’ve been a lot of changes to Psi4 since 1.0rc, and there was a clean-up of SAPT printing in July, so I recommend you update to current Psi4 which is ~700 commits ahead of where you’re at. Especially since you’re running SAPT. Did you build your own or do you want to try the conda binary?


    SAPT Results 
  --------------------------------------------------------------------------------------------------------
    Electrostatics                 -0.28536763 [mEh]      -0.17907090 [kcal/mol]      -0.74923270 [kJ/mol]
      Elst10,r                     -0.25664152 [mEh]      -0.16104499 [kcal/mol]      -0.67381232 [kJ/mol]
      Elst12,r                     -0.04828932 [mEh]      -0.03030201 [kcal/mol]      -0.12678362 [kJ/mol]
      Elst13,r                      0.01956322 [mEh]       0.01227611 [kcal/mol]       0.05136323 [kJ/mol]

    Exchange                        1.09835259 [mEh]       0.68922668 [kcal/mol]       2.88372472 [kJ/mol]
      Exch10                        0.99269132 [mEh]       0.62292323 [kcal/mol]       2.60631105 [kJ/mol]
      Exch10(S^2)                   0.99222705 [mEh]       0.62263190 [kcal/mol]       2.60509211 [kJ/mol]
      Exch11(S^2)                   0.03488016 [mEh]       0.02188763 [kcal/mol]       0.09157786 [kJ/mol]
      Exch12(S^2)                   0.07078111 [mEh]       0.04441582 [kcal/mol]       0.18583580 [kJ/mol]

    Induction                       0.01880892 [mEh]       0.01180278 [kcal/mol]       0.04938282 [kJ/mol]
      Ind20,r                      -0.11817461 [mEh]      -0.07415569 [kcal/mol]      -0.31026744 [kJ/mol]
      Ind22                        -0.01542089 [mEh]      -0.00967676 [kcal/mol]      -0.04048755 [kJ/mol]
      Exch-Ind20,r                  0.11101333 [mEh]       0.06966192 [kcal/mol]       0.29146551 [kJ/mol]
      Exch-Ind22                    0.01448640 [mEh]       0.00909035 [kcal/mol]       0.03803404 [kJ/mol]
      delta HF,r (2)               -0.04507216 [mEh]      -0.02828321 [kcal/mol]      -0.11833695 [kJ/mol]
      delta MP2,r (2)               0.07197685 [mEh]       0.04516615 [kcal/mol]       0.18897521 [kJ/mol]

    Dispersion                     -1.61014188 [mEh]      -1.01037933 [kcal/mol]      -4.22742751 [kJ/mol]
      Disp20                       -1.65348668 [mEh]      -1.03757860 [kcal/mol]      -4.34122928 [kJ/mol]
      Disp30                        0.04129068 [mEh]       0.02591029 [kcal/mol]       0.10840868 [kJ/mol]
      Disp21                       -0.00118328 [mEh]      -0.00074252 [kcal/mol]      -0.00310669 [kJ/mol]
      Disp22 (SDQ)                  0.10297604 [mEh]       0.06461845 [kcal/mol]       0.27036360 [kJ/mol]
      Disp22 (T)                   -0.18941872 [mEh]      -0.11886204 [kcal/mol]      -0.49731884 [kJ/mol]
      Est. Disp22 (T)              -0.21173484 [mEh]      -0.13286562 [kcal/mol]      -0.55590981 [kJ/mol]
      Exch-Disp20                   0.11199619 [mEh]       0.07027867 [kcal/mol]       0.29404600 [kJ/mol]

  Total HF                          0.68381636 [mEh]       0.42910126 [kcal/mol]       1.79535985 [kJ/mol]
  Total SAPT0                      -0.85767413 [mEh]      -0.53819867 [kcal/mol]      -2.25182343 [kJ/mol]
  Total SAPT2                      -0.80123668 [mEh]      -0.50278363 [kcal/mol]      -2.10364689 [kJ/mol]
  Total SAPT2+                     -0.91117874 [mEh]      -0.57177332 [kcal/mol]      -2.39229979 [kJ/mol]
  Total SAPT2+(3)                  -0.85032485 [mEh]      -0.53358692 [kcal/mol]      -2.23252788 [kJ/mol]
  Total SAPT2+dMP2                 -0.83920190 [mEh]      -0.52660716 [kcal/mol]      -2.20332459 [kJ/mol]
  Total SAPT2+(3)dMP2              -0.77834800 [mEh]      -0.48842076 [kcal/mol]      -2.04355268 [kJ/mol]

  Special recipe for scaled SAPT0 (see Manual):
    Electrostatics sSAPT0          -0.25664152 [mEh]      -0.16104499 [kcal/mol]      -0.67381232 [kJ/mol]
    Exchange sSAPT0                 0.99269132 [mEh]       0.62292323 [kcal/mol]       2.60631105 [kJ/mol]
    Induction sSAPT0               -0.05207753 [mEh]      -0.03267914 [kcal/mol]      -0.13672955 [kJ/mol]
    Dispersion sSAPT0              -1.54133321 [mEh]      -0.96720123 [kcal/mol]      -4.04677033 [kJ/mol]
  Total sSAPT0                     -0.85736094 [mEh]      -0.53800214 [kcal/mol]      -2.25100115 [kJ/mol]
  --------------------------------------------------------------------------------------------------------

*** tstop() called on psinet at Tue Jan 17 23:48:24 2017
Module time:
	user time   =      93.30 seconds =       1.55 minutes
	system time =       8.13 seconds =       0.14 minutes
	total time  =        101 seconds =       1.68 minutes
Total time:
	user time   =     103.49 seconds =       1.72 minutes
	system time =       8.68 seconds =       0.14 minutes
	total time  =        112 seconds =       1.87 minutes

*** Psi4 exiting successfully. Buy a developer a beer!

I also don’t like to see you using frozen core for the SAPT but not for the MP2. The following is a simpler input that corrects this. (If you removed the freeze_core line and replaced it with (outside the set {...} block) set sapt frozen_core true, you’d get the same results as the above with your orig. input file.)

memory 10 Gb

molecule HH {
0 1
H 4.013917000000 -0.800256000000 -5.299202000000
C 3.270645000000 -0.704130000000 -4.512866000000
H 2.512145000000 -1.472238000000 -4.633405000000
H 2.805095000000 0.275356000000 -4.571651000000
H 3.749636000000 -0.818903000000 -3.544858000000
--
0 1
H 1.234547000000 -1.387476000000 -1.794926000000
C 0.728475000000 -0.430185000000 -1.879042000000
H 1.452003000000 0.371887000000 -1.764744000000
H -0.028388000000 -0.350401000000 -1.103912000000
H 0.257751000000 -0.354976000000 -2.854948000000
}

set {
basis aug-cc-pVTZ
guess sad
scf_type df
freeze_core true
}

energy('sapt2+(3)dmp2')

Thank you for your help. It took some days until a newer version of PSI4 was installed by the system administrators but now it’s there. I re-ran the calculation and it works perfectly fine now. Thank you also for your hint with the frozen cores. I wasn’t aware that I would not use frozen cores for the MP2 with the keywords like that.

Glad it’s all working now. Yes, in general prefer broad set {...} keywords to targeted ones set <module> {...}.