SAPT0 read error

Dear all,

I am running a SAPT0 calculation and meet a “read error” in the SAPT module. The molecule is closed-shell, yet its SCF convergence failed after many attempts. So I switch to the ROHF reference. (Not sure if this cause the problem.)

The attached file is the output.

I don’t know what cause the “read error” problem, and don’t know how to fix it.

Many thanks for your help in advance.
BARTIZ.dat (180.2 KB)

If you can converge ROHF, you should be able to converge RHF. The only difference between the two is that RHF has ADIIS/EDIIS enabled by default.

Please send me the RHF output file. If that still doesn’t work, set the keyword scf_initial_accelerator to none and send me that output file.

As for the issue within ROHF, I’m surprised that worked at all. I’ll contact the SAPT developers to see if that’s expected.

Dear jmisiewicz,

Thanks for your help. The attached BARTIZ-rhf.dat is RHF output, while the BARTIZ-none.dat is the output with scf_initial_accelerator set to none.

BARTIZ-none.dat (39.6 KB)

BARTIZ-rhf.dat (28.6 KB)

I wouldn’t advise an open-shell reference to improve convergence, esp. for SAPT. A basis guess seems to be converging slowly but converging. The below has finished the dimer and is working on monoA (the hard one)

molecule { ... }

set {
MAXITER 200
df_basis_guess 6-31+g*
}

energy('sapt0/aug-cc-pvdz')

Many thanks! I will take a try.

It finished in a little under 24h with -n8.

    SAPT Results 
  --------------------------------------------------------------------------------------------------------
    Electrostatics                -95.72008480 [mEh]     -60.06526004 [kcal/mol]    -251.31304801 [kJ/mol]
      Elst10,r                    -95.72008480 [mEh]     -60.06526004 [kcal/mol]    -251.31304801 [kJ/mol]

    Exchange                      176.66748878 [mEh]     110.86052292 [kcal/mol]     463.84042789 [kJ/mol]
      Exch10                      176.66748878 [mEh]     110.86052292 [kcal/mol]     463.84042789 [kJ/mol]
      Exch10(S^2)                 169.41204655 [mEh]     106.30766418 [kcal/mol]     444.79126695 [kJ/mol]

    Induction                      72.16438429 [mEh]      45.28383481 [kcal/mol]     189.46756484 [kJ/mol]
      Ind20,r                    -389.48153082 [mEh]    -244.40335045 [kcal/mol]   -1022.58361830 [kJ/mol]
      Exch-Ind20,r                334.30265546 [mEh]     209.77808341 [kcal/mol]     877.71150099 [kJ/mol]
      delta HF,r (2)              127.34325965 [mEh]      79.90910185 [kcal/mol]     334.33968215 [kJ/mol]

    Dispersion                    -37.80212687 [mEh]     -23.72119274 [kcal/mol]     -99.24947043 [kJ/mol]
      Disp20                      -48.59571017 [mEh]     -30.49426852 [kcal/mol]    -127.58801948 [kJ/mol]
      Exch-Disp20                  10.79358330 [mEh]       6.77307578 [kcal/mol]      28.33854905 [kJ/mol]
      Disp20 (SS)                 -24.29785509 [mEh]     -15.24713426 [kcal/mol]     -63.79400974 [kJ/mol]
      Disp20 (OS)                 -24.29785509 [mEh]     -15.24713426 [kcal/mol]     -63.79400974 [kJ/mol]
      Exch-Disp20 (SS)              5.30428648 [mEh]       3.32849002 [kcal/mol]      13.92640224 [kJ/mol]
      Exch-Disp20 (OS)              5.48929682 [mEh]       3.44458576 [kcal/mol]      14.41214681 [kJ/mol]

  Total HF                        153.11178827 [mEh]      96.07909769 [kcal/mol]     401.99494473 [kJ/mol]
  Total SAPT0                     115.30966140 [mEh]      72.35790495 [kcal/mol]     302.74547429 [kJ/mol]

  Special recipe for scaled SAPT0 (see Manual):
    Electrostatics sSAPT0         -95.72008480 [mEh]     -60.06526004 [kcal/mol]    -251.31304801 [kJ/mol]
    Exchange sSAPT0               176.66748878 [mEh]     110.86052292 [kcal/mol]     463.84042789 [kJ/mol]
    Induction sSAPT0              116.98187852 [mEh]      73.40723703 [kcal/mol]     307.13587974 [kJ/mol]
    Dispersion sSAPT0             -36.35511068 [mEh]     -22.81317637 [kcal/mol]     -95.45032993 [kJ/mol]
  Total sSAPT0                    161.57417183 [mEh]     101.38932354 [kcal/mol]     424.21292969 [kJ/mol]
  --------------------------------------------------------------------------------------------------------

Many thanks! May I take a look at the input file?

memory 40 Gb

molecule water_dimer {
     0 1
  C   5.89968457513567      1.18406371178672      3.71274372353052
  H   5.56015004950384      0.28309650941298      4.23805964085706
  C   7.42083755539565      1.07078650174409      3.63282324233019
  C   8.27966863672812      2.09918314450945      3.07923707983045
  C   7.93250300908219      3.32321444812682      2.47797886407045
  H   6.89383428011422      3.62134825270381      2.39377633861517
  C   8.94058826205177      4.15066220738721      1.96929317804728
  H   8.67813202559140      5.09433855800527      1.49478137056328
  C   10.28310111065966      3.76983610346256      2.06432160523020
  H   11.05650250209289      4.41260316414213      1.66031622250478
  C   10.61749126240984      2.55061572052311      2.68533182206992
  C   11.92190682953097      1.97734785357071      2.94333893875554
  C   5.42941125019731      2.39800958766892      4.56109091664314
  H   5.94841145616380      2.44106386196438      5.52518224140817
  H   4.35237067182115      2.31165458837404      4.75938015331002
  H   5.59499823644658      3.35353947573881      4.05126249050181
  C   5.19569520496070      1.17658296156935      2.32842401485392
  H   5.46727160280138      2.04690684542923      1.71965031480196
  H   4.10629023300365      1.19357931264850      2.46959315748062
  H   5.44440351637847      0.27640142860500      1.75520735097389
  C   13.49033727548381      4.02297811508792      3.15711692528785
  H   12.82165301232273      4.79663934420720      2.76353299201187
  H   14.52107935562727      4.33858751082005      2.94495222015820
  H   13.36343037906540      3.99520769161803      4.24392090496403
  C   13.37425451581804      2.71376715163413      0.96900393706923
  H   13.21287884959468      1.73725901921093      0.49916881299041
  H   14.38617465471394      3.05309073360199      0.70799252394681
  H   12.66198709211197      3.41837469512374      0.52413373878572
  C   7.44068842264555     -1.17754070869265      4.56970531565146
  C   7.16668307806888     -1.36734399639644      5.94918247901362
  C   6.60462291045300     -2.59181067304659      6.35094671861457
  H   6.38856955118611     -2.75537345974885      7.40568516060076
  C   6.32034382935770     -3.60065019358169      5.43400208101559
  H   5.88939157743243     -4.54282751141807      5.77008816069930
  C   6.58907922333079     -3.39661870657669      4.07850855809046
  H   6.35671295124053     -4.18841693114048      3.36988599518360
  C   7.14617479949426     -2.19556777137121      3.61555604313069
  C   7.43830933601533     -0.29245427536068      7.00913774653397
  H   7.92595461873100      0.55293339291778      6.50848489716024
  C   6.12189032834582      0.22271169765643      7.64731396776216
  H   5.41092379044317      0.57769886662064      6.89228874867034
  H   6.33045153762151      1.05296419523620      8.33641089509445
  H   5.62481235542985     -0.56987046209523      8.22308730409130
  C   8.39876695265768     -0.78710727106416      8.11935546158530
  H   8.63131565243714      0.03487555056564      8.81020725362465
  H   9.33917790990906     -1.16277146164842      7.70382030656161
  H   7.94630339145984     -1.59619848710621      8.70874442643353
  C   7.45985690214854     -2.00970203364640      2.12330177028273
  C   8.93871339739257     -2.33960036296640      1.81255716364010
  C   13.05647806878896      0.14768850146522      4.08695975165011
  C   13.23220338673455      2.63344062541399      2.51437301478401
  H   14.03030198918922      1.97064628148284      2.86998866520138
  C   13.58702360735483      0.51217531611869      5.35800369285701
  C   14.70645051208473     -0.18818203321983      5.83660920070684
  H   15.12021622117950      0.07425059038669      6.80898450471138
  C   15.30050284634208     -1.21295415802094      5.10136752475757
  H   16.16936571885850     -1.73928943297138      5.49433729562923
  C   14.76566911625089     -1.56312671429231      3.86318462284509
  H   15.22695086201805     -2.36872713294898      3.29373595126597
  C   13.64160325360688     -0.90701522440906      3.33496546228144
  C   12.97713211089684      1.60987465938390      6.24123270464011
  H   12.22393287769761      2.14204487196798      5.64932178941489
  C   14.02870822210305      2.64722801542958      6.71018239032151
  H   14.74028360885609      2.20899029348232      7.42250129130127
  H   13.53188817607197      3.48461723136489      7.21929657386493
  H   14.60812771343279      3.05308441364129      5.87207396633905
  C   12.24393707029749      1.01136018366849      7.46844954571422
  H   11.44377008944704      0.33078086077011      7.16189758540504
  H   11.79711758171272      1.81360023984069      8.07245284674344
  H   12.93804563332217      0.45226758101216      8.11073968819508
  C   13.09393844558653     -1.36928368996767      1.97951448759130
  H   12.20892253813089     -0.76222229173711      1.75037031898861
  C   14.11709065493304     -1.15976005280529      0.83440147353562
  H   14.46772804247578     -0.12222050546372      0.78525116211587
  H   13.66500921418985     -1.41372303830573     -0.13456159332981
  H   14.99904674195277     -1.80097050565341      0.96704830061888
  C   12.64352219248304     -2.85158274816956      2.02114912482366
  H   13.49825230286875     -3.52237372778553      2.18097433767073
  H   12.17303586214783     -3.13472970952751      1.06957710454400
  H   11.92405684868188     -3.03224230509165      2.82742601133519
  N   8.11580363176237      0.01669258810865      4.10521963810883
  N   9.61185728615464      1.73929009971305      3.18128551189255
  N   11.85173724346372      0.80171730655405      3.60623586071425
   Fe  10.06069288810432      0.08392715317664      3.90704360607187
  C   6.52358146240123     -2.79980985430112      1.18132183964657
  H   6.69120719039145     -3.88330949617984      1.24177532093640
  H   6.70903946949588     -2.50208170689111      0.14071309919792
  H   5.46600971684962     -2.60879915117520      1.40569271757621
  H   9.14897998162658     -2.21485717123673      0.74140573258206
  H   9.18828635971144     -3.36927910954102      2.10012763641991
  H   9.62042868838285     -1.66374853915919      2.36072069574338
  H   7.32199212234070     -0.94737346015086      1.88593174717872
     --
     0 1 
  N   10.50981644659433     -1.28037208047420      5.00219020944169
  N   10.79540608241479     -2.14441086931593      5.67777241293229
     units angstrom 
     no_reorient 
     symmetry c1 
} 
 
#basis { 
#assign W aug-cc-pvdz-pp
#assign Fe aug-cc-pvdz
#assign Re aug-cc-pvdz-pp
#assign Co aug-cc-pvdz
#assign Cr aug-cc-pvdz
#assign C aug-cc-pvdz
#assign H aug-cc-pvdz
#assign O aug-cc-pvdz
#assign N aug-cc-pvdz
#assign P aug-cc-pvdz
#assign F aug-cc-pvdz
#}

set {
#reference rhf
##damping_percentage   30  #gwh90 #70#503010 #core 10#30# 50 #70 90 #sad 65 80 10 60 9025 45 55# 50 30 70 
MAXITER 200
##STABILITY_ANALYSIS check
##guess  sad  #gwh sad corebad
df_basis_guess 6-31+g*
##DIIS_MAX_VECS 50
##DIIS_START 10
##E_CONVERGENCE 1e-6
##D_CONVERGENCE 1e-6
#scf_type df

}

energy('sapt0/aug-cc-pvdz')