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)
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)
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')