Error in charge transfer calculation from SAPT0

Dear Developer

I have done a calculation with below input:

memory 13000 mb
molecule xmbr {
0 1
C -3.655981 0.924907 0.097509
C -2.476587 1.548755 0.395308
C -1.223778 0.923398 0.110284
C -1.225648 -0.386840 -0.494252
C -2.481013 -1.001769 -0.790486
C -3.657329 -0.366497 -0.504064
C -0.000321 1.539218 0.394067
C -0.000148 -1.008098 -0.776928
C 1.225265 -0.386573 -0.494355
C 1.223221 0.923643 0.110173
C 2.475907 1.549338 0.394993
H 2.472514 2.532601 0.853399
C 3.655402 0.925788 0.096969
C 3.656944 -0.365625 -0.504593
C 2.480735 -1.001203 -0.790792
H -0.000311 2.524774 0.849872
H -4.599915 1.409720 0.318856
H -2.473379 2.532025 0.853703
H -2.483501 -1.986536 -1.245495
H -4.602589 -0.845209 -0.733218
H -0.000047 -1.981053 -1.260606
H 4.599261 1.410838 0.318113
H 4.602274 -0.844116 -0.733921
H 2.483408 -1.985995 -1.245745

0 1
H 0.001453 -2.024692 1.218285
F 0.002312 -2.628113 1.927084

units angstrom
}

set{
basis jun-cc-pVDZ
df_basis_scf jun-cc-pvdz-jkfit
df_basis_sapt jun-cc-pvdz-ri
scf_type df
guess sad
}

set sapt {
print 1
freeze_core true
}

energy(‘sapt0-ct’)

but the calculation has errors as:

SAPT Results 

Electrostatics                 74.42888217 [mEh]      46.70483064 [kcal/mol]     195.41303014 [kJ/mol]
  Elst10,r                     74.42888217 [mEh]      46.70483064 [kcal/mol]     195.41303014 [kJ/mol]

Exchange                      -24.25062621 [mEh]     -15.21749832 [kcal/mol]     -63.67001910 [kJ/mol]
  Exch10                      -24.25062621 [mEh]     -15.21749832 [kcal/mol]     -63.67001910 [kJ/mol]
  Exch10(S^2)                 -23.99159236 [mEh]     -15.05495213 [kcal/mol]     -62.98992574 [kJ/mol]

Induction                             -nan [mEh]             -nan [kcal/mol]             -nan [kJ/mol]
  Ind20,r                             -nan [mEh]             -nan [kcal/mol]             -nan [kJ/mol]
  Exch-Ind20,r                        -nan [mEh]             -nan [kcal/mol]             -nan [kJ/mol]
  delta HF,r (2)                      -nan [mEh]             -nan [kcal/mol]             -nan [kJ/mol]

Dispersion                -54985672348018584050181931082559601806419998066536369573814385762697506380050858565127068298236695688162863973299694482702821515193737511478399105294755508838842050922807186031548352168365161423496066105344.00000000 [mEh] -34504031762268966011114257855134635329905691152674865639853302782631489372320578977482346513611340409540738500681126029055071637698391016152866115009915794409062632417474517352743301348857970521340370747392.00000000 [kcal/mol] -144364882749722787175163746425477063098126650709879538390050469098474414111869636501270271164850560443367994155000389915859069726330404113738788646087839609997751841189267460518750387684066060225957477744640.00000000 [kJ/mol]
  Disp20                  -56569447913767172156948725696841727113417618726915329227902700443207090036464334318471729009456866270598772292714181847916067678678916075728535477689548662818921393906948370990526619627003428633562723647488.00000000 [mEh] -35497865975644081515274114607684956121732677370619998430364623494571633161334252917752467666467283146468414174472274845984874013443928463349686555121649054004307803649710267436356655372568191070830898184192.00000000 [kcal/mol] -148523085497595714035742561340517918990467660043718649978897050516918129812493808202390183463244866539643377617404767473189957762084345137964753831021661743344958088315425433848209447879574816687772552658944.00000000 [kJ/mol]
  Exch-Disp20             1583775565748587549828242658447748031463977386417616283332881666769357755633139095718297526567169299975848344149423915671948608114767515582081596836268007709002521728988085807123448811144987170653303996416.00000000 [mEh] 993834213375113276405648929212811689692413122099759307489588656979240185892327309764668414243937607087435772730895018764612154263893252524601337877632674510937886211623353476194079433737100391837113253888.00000000 [kcal/mol] 4158202747872916278746327754187687657201787128573587544493354157379423585797775206219011789987281729534243932368172016046234483716131099532924449321844354196746643278249089444217505893136435712961357545472.00000000 [kJ/mol]
  Disp20 (SS)             -28284723956883586078474362848420863556708809363457664613951350221603545018232167159235864504728433135299386146357090923958033839339458037864267738844774331409460696953474185495263309813501714316781361823744.00000000 [mEh] -17748932987822040757637057303842478060866338685309999215182311747285816580667126458876233833233641573234207087236137422992437006721964231674843277560824527002153901824855133718178327686284095535415449092096.00000000 [kcal/mol] -74261542748797857017871280670258959495233830021859324989448525258459064906246904101195091731622433269821688808702383736594978881042172568982376915510830871672479044157712716924104723939787408343886276329472.00000000 [kJ/mol]
  Disp20 (OS)             -28284723956883586078474362848420863556708809363457664613951350221603545018232167159235864504728433135299386146357090923958033839339458037864267738844774331409460696953474185495263309813501714316781361823744.00000000 [mEh] -17748932987822040757637057303842478060866338685309999215182311747285816580667126458876233833233641573234207087236137422992437006721964231674843277560824527002153901824855133718178327686284095535415449092096.00000000 [kcal/mol] -74261542748797857017871280670258959495233830021859324989448525258459064906246904101195091731622433269821688808702383736594978881042172568982376915510830871672479044157712716924104723939787408343886276329472.00000000 [kJ/mol]
  Exch-Disp20 (SS)        621186947675405304090253004996929173780902355030320397411473934165978724026314792076309446726625152170411611446474201112284099079955453928209065605611038690509560842377610909169653437170137167836806643712.00000000 [mEh] 389800710942319748398232446867232937932104789467802857331851326167078869546668647456176722916283968017720076897259595283070761843817375737315139622498519300605388433418851620575446001060795418744740380672.00000000 [kcal/mol] 1630926331121776701354133054634995666596567796753868230141185987514577749486825103704722663901236010796753812501134112433147720887113741383034323835711939401663761271735662377101253026025534579496045248512.00000000 [kJ/mol]
  Exch-Disp20 (OS)        962588618073182106503351664492224538799664212896960043232549479168322556411740139235397283677293827190421738886683852174340120192209299486858837341025682450723755572822200109990090712101529992963158966272.00000000 [mEh] 604033502432793458390097487866281592318602923386788528813308204094633078748116580105196293246028478762208198925502492288879197998774495703779351310318511926447895121310364461636781101739644968165703680000.00000000 [kcal/mol] 2527276416751139577392194699552691990605219331819719314352168169864845836310950102514289126086045718737490119867037903613086762829017358149890125486132414795082882006513427067116252867110901133465312296960.00000000 [kJ/mol]

Total HF -3.97469494 [mEh] -2.49415883 [kcal/mol] -10.43556156 [kJ/mol]
Total SAPT0 -nan [mEh] -nan [kcal/mol] -nan [kJ/mol]

Special recipe for scaled SAPT0 (see Manual):
Electrostatics sSAPT0 74.42888217 [mEh] 46.70483064 [kcal/mol] 195.41303014 [kJ/mol]
Exchange sSAPT0 -24.25062621 [mEh] -15.21749832 [kcal/mol] -63.67001910 [kJ/mol]
Induction sSAPT0 -nan [mEh] -nan [kcal/mol] -nan [kJ/mol]
Dispersion sSAPT0 -54985672348018584050181931082559601806419998066536369573814385762697506380050858565127068298236695688162863973299694482702821515193737511478399105294755508838842050922807186031548352168365161423496066105344.00000000 [mEh] -34504031762268966011114257855134635329905691152674865639853302782631489372320578977482346513611340409540738500681126029055071637698391016152866115009915794409062632417474517352743301348857970521340370747392.00000000 [kcal/mol] -144364882749722787175163746425477063098126650709879538390050469098474414111869636501270271164850560443367994155000389915859069726330404113738788646087839609997751841189267460518750387684066060225957477744640.00000000 [kJ/mol]
Total sSAPT0 -nan [mEh] -nan [kcal/mol] -nan [kJ/mol]

*** tstop() called on localhost.localdomain at Fri Nov 11 22:09:42 2016
Module time:
user time = 131.09 seconds = 2.18 minutes
system time = 5.74 seconds = 0.10 minutes
total time = 29 seconds = 0.48 minutes
Total time:
user time = 678.08 seconds = 11.30 minutes
system time = 18.82 seconds = 0.31 minutes
total time = 159 seconds = 2.65 minutes

SAPT Charge Transfer Analysis

SAPT Induction (Dimer Basis)       -3.2168 [mEh]      -2.0186 [kcal/mol]      -8.4458 [kJ/mol]
SAPT Induction (Monomer Basis)         nan [mEh]          nan [kcal/mol]          nan [kJ/mol]
SAPT Charge Transfer                   nan [mEh]          nan [kcal/mol]          nan [kJ/mol]

I could not attach the output file so I have uploaded it on google drive:

https://drive.google.com/open?id=0B-lqmtHEgvi-R3NpQ3lnckJiZlE

Best wishes
Ahmad

Hmm, it could be a freeze_core bug. Can you please rerun with this option turned off?

Dear Daniel

I’m sorry for my delayed response.
I repeat it with freeze_core false but it gives same error!

Best wishes
Ahmad

Looks like a orientation issue. Add

no_com
no_reorient

to your molecule specification. Ill make a patch so this is fixed in Psi4 1.1.

This results in the following:

SAPT Charge Transfer Analysis
  ------------------------------------------------------------------------------------------------
SAPT Induction (Dimer Basis)       -3.2168 [mEh]      -2.0186 [kcal/mol]      -8.4458 [kJ/mol]
SAPT Induction (Monomer Basis)     -2.6719 [mEh]      -1.6767 [kcal/mol]      -7.0151 [kJ/mol]
SAPT Charge Transfer               -0.5449 [mEh]      -0.3419 [kcal/mol]      -1.4307 [kJ/mol]

Thanks Daniel

It’s OK now