NBO Error for a large system

Questions
#1

I am trying to do an NBO analysis with Q-Chem (NBO 5.0), here is my input:

$molecule
0 1
Ge 1.6983790678 0.2297106957 -0.2211315751
Ge -1.7535803539 0.4330102948 -0.2533456096
Co -0.0787672260 -1.2707738135 -0.5114992204
Co 0.0403824033 1.5411328405 -0.3609744578
Si -4.7459249914 1.2806843635 -0.4538578841
Si 4.6097101570 1.4233310338 0.2439612438
O 1.7269952096 -3.5085725472 -0.7797662065
O 0.0312950682 3.1435879937 2.0476799473
O -1.0464238617 -1.3547287301 -3.2755828333
N 3.4918522835 0.0182301236 -0.0229552989
O -1.1567891565 -2.6084528365 1.8436613405
O 0.4066393996 3.0719684647 -2.8063449581
N -3.5032120205 0.0662589526 0.0561803345
C 4.0133189126 -1.3200452026 -0.1470859386
C 4.1769201570 -2.1108624983 1.0150720886
C -4.0852046097 -2.3558608385 0.0715556016
C 6.1531949329 0.7575613330 1.1376425219
C -3.9650352943 -1.0911104155 2.1707240622
C 4.1457546082 -1.0452223759 -2.7035794138
C -3.6347284912 0.1788771446 2.9417976506
C 3.5815789995 2.6603693054 1.2548218432
C -3.8587312034 -1.1426030118 0.7588149936
C 4.3377307235 -1.8395206113 -1.4201149906
C 6.8935269328 1.8378640056 1.9401678791
C -2.1430731209 0.2416780480 3.2908717714
C -6.2774421901 1.0600126067 0.6519376603
C -4.4420127396 -3.4882853096 0.8132975149
C 2.9990179192 -1.6070233328 -3.5515264075
C 5.0855291922 2.1606298592 -1.4440119324
C -3.5807788151 3.3860400780 1.1541283236
C -4.3266217157 -2.2471164073 2.8637965689
C 0.0416403406 2.4771240626 1.1108047428
C -3.9676800855 -2.4981861957 -1.4379909807
C 4.1819000326 4.0665414244 1.3821181934
C -0.6943816066 -1.3292738738 -2.1862537959
C -7.1900156824 2.2956165205 0.6662475539
C 7.1205247668 0.0053020736 0.2102356959
C 3.7862019788 -1.5923651098 2.3922560349
C 2.3377882711 -1.9586591952 2.7311131735
C -0.8060176119 -2.0101501092 0.9330230845
C -3.9149975422 2.9884750615 -0.2891556030
C 1.1092143776 -2.5528813668 -0.6696467745
C -4.5704129681 -3.4416300956 2.1942482282
C -2.9850036907 -3.6083585593 -1.8303974824
C -4.4873065043 0.3738036371 4.1963477223
C -5.1158846362 0.9157226860 -2.2819467268
C 6.2332561626 3.1801383521 -1.4140308958
C 3.1491223582 2.1147452360 2.6217687408
C 3.8694233858 2.7247122432 -2.1872229578
C -3.8841423596 1.1706930927 -3.1594824055
C 5.4384375856 -0.9614171615 -3.5218790405
C 4.9980303111 -3.9291434498 -0.3720028064
C 0.2563257076 2.4329866013 -1.8661123779
C -4.6611821218 4.1174991094 -1.0169318964
C 4.6701991166 -3.4101392265 0.8765232253
C -5.3356258530 -2.7650861013 -2.0795541604
C 4.8312782186 -3.1451232112 -1.5057795042
C -7.0850439588 -0.2064972837 0.3332495284
C -6.3671996276 1.5815760062 -2.8705216304
C 4.7361948299 -2.0479948580 3.5015430643
H 5.0800113295 -3.5594621656 -2.4860437572
H 5.3785537708 -4.9489044009 -0.4597013039
H 4.7961069594 -4.0341280374 1.7635102164
H -4.4112863813 -2.2180286935 3.9516708735
H -4.8514792897 -4.3374447140 2.7516881176
H -4.6235772166 -4.4305804052 0.2906184872
H 5.7692415649 0.0256058178 1.8667318088
H 3.8665846348 -0.0233590782 -2.4189039788
H -3.8427707698 1.0248640162 2.2767487887
H 2.6667475927 2.7691189324 0.6420849110
H 7.2595085986 2.6574516597 1.3022041857
H 6.2590313032 2.2851483144 2.7192248989
H 7.7730135454 1.4045647481 2.4443095284
H -1.8468894136 -0.6161282951 3.9147536260
H -1.5028167807 0.2235525036 2.3941099224
H -1.9042150188 1.1690396493 3.8346075692
H -5.8779937803 0.9426909315 1.6742327304
H 3.1812242039 -2.6574426667 -3.8281069773
H 2.0412120915 -1.5655148494 -3.0133335207
H 2.8834738368 -1.0264863682 -4.4796936569
H 5.4545375878 1.2901796414 -2.0148223157
H -4.4723639343 3.4010923034 1.8029066411
H -2.8452462418 2.7091033550 1.6135241203
H -3.1366957512 4.3944949791 1.1843059231
H -3.5820979871 -1.5458658648 -1.8324966806
H 5.1410391831 4.0730483220 1.9215381986
H 4.3482944686 4.5352179789 0.4020421759
H 3.4916797292 4.7210213527 1.9388785642
H -6.6763712708 3.1911679673 1.0447117778
H -7.5833263792 2.5362691728 -0.3339812239
H -8.0600475925 2.1187220134 1.3195679362
H 6.6396044608 -0.8391120780 -0.3051337595
H 7.5504706662 0.6667081062 -0.5590050932
H 7.9650401875 -0.4039179143 0.7892670063
H 3.8323405075 -0.4968800765 2.3489880837
H 1.6339743739 -1.5298287299 2.0029052509
H 2.1907005956 -3.0508897762 2.7238744353
H 2.0586498165 -1.5810886880 3.7273314379
H -2.9477671486 2.8722073817 -0.8145836712
H -2.0159651045 -3.4819191975 -1.3280246611
H -3.3776033872 -4.6011898351 -1.5623609818
H -2.8110297355 -3.6027422604 -2.9171425763
H -5.5613521720 0.2698705667 3.9775247520
H -4.2337139396 -0.3490812035 4.9866907230
H -4.3186224362 1.3779345052 4.6138074817
H -5.3015486546 -0.1713885680 -2.2895080355
H 5.9747024858 4.0869761778 -0.8481473885
H 7.1504812488 2.7675860456 -0.9701711373
H 6.4851128698 3.5030203109 -2.4377748901
H 2.5301231734 1.2075168732 2.5317955896
H 4.0119022052 1.8633442278 3.2610907019
H 2.5409843810 2.8574994659 3.1617065664
H 3.0557820150 1.9891510644 -2.2883530554
H 3.4421226895 3.5997295296 -1.6709781987
H 4.1392473465 3.0493763110 -3.2057235041
H -3.6357021370 2.2424030908 -3.2234316305
H -2.9825651778 0.6528599915 -2.7891556644
H -4.0469164237 0.8107910608 -4.1884871969
H 6.2836870030 -0.6123482888 -2.9096948201
H 5.7164398281 -1.9403706167 -3.9420707336
H 5.3156419728 -0.2650083058 -4.3656421045
H -4.7558385981 3.9247937954 -2.0948498663
H -5.6737226781 4.2839603752 -0.6200832650
H -4.1105749254 5.0657109141 -0.9060661949
H -5.7210282073 -3.7515721997 -1.7774654085
H -6.0861574096 -2.0195579142 -1.7823032157
H -5.2587686381 -2.7583586292 -3.1780107653
H -7.5089894386 -0.1765996436 -0.6838002464
H -6.4811694085 -1.1208028917 0.4205771676
H -7.9330864099 -0.3057531365 1.0307560702
H -7.2790223706 1.3198831038 -2.3139153981
H -6.2938622732 2.6790926833 -2.8818047445
H -6.5210707229 1.2586092764 -3.9134842077
H 4.6367643739 -3.1233139604 3.7151304299
H 5.7882383370 -1.8537947805 3.2415806924
H 4.5099701925 -1.5123955682 4.4358891572
$end

$rem
JOBTYPE sp
METHOD PBE0
BASIS def2-TZVP
MAX_SCF_CYCLES 1200
NBO 1
$end
$nbo
$CHOOSE
BOND D 1 3
D 3 2
D 2 4
D 4 1 END
$END
$end

But I’m getting this error:

Job title: Starting NBO analysis.

Storage needed: 28570222 in NPA, 22874114 in NBO ( 23999623 available)

*** Not enough core storage is available ***
Error in SR CONVRT

I also tried it with more memory, “MEM_TOTAL 2000000”, but still the same error.

I tried it with MEM_TOTAL and MEM_STATIC and again I got an error:

Job title: Starting NBO analysis.

Storage needed: 28570222 in NPA, 22874114 in NBO,
33752098 in NLMO ( 1023874623 available)
Error in SR CONVRT

that is weird because in this case, I have enough storage available.

But I could do it with def2-SVP without any problem, without any MEM_TOTAL or MEM_STATIC

Could you provide any thoughts on what might be causing this error?

#2

Can you try using the $rem variable NBOMEMORY ? This does not appear to be documented, but I found that this is what is being used to decide how much memory Q-Chem allocates for the NBO code, which is essentially a stand-alone Fortran library. The units for NBOMEMORY would appear to be double precision numbers (words).

#3

Thank you so much for your answer. I tried NBOMEMORY, and I gave around 100 GB (in terms of double precision words) but I got the same error again:

Job title: Starting NBO analysis.

Storage needed: 28570222 in NPA, 22874114 in NBO,
33752098 in NLMO ( 1023874623 available)
Error in SR CONVRT
Error in SR CONVRT

Somehow I could run it (and it’s still running) and in the output file after NATURAL BOND ORBITAL ANALYSIS:, all it’s printing is something like:

Subroutine CORE could not find a s-type core orbital on atom Ge 1.
ICORE : 3 2 1 0 M : 1 LA : 1

Subroutine CORE could not find a s-type valence orbital on atom Ge 1.
IVAL : 1 1 0 0 M : 1 LA : 1

.
.
.

Subroutine CORE could not find a s-type valence orbital on atom H99.
IVAL : 1 0 0 0 M : 1 LA : 1

Subroutine CORE could not find a s-type valence orbital on atom H**.
IVAL : 1 0 0 0 M : 1 LA : 1

for almost all of the atoms.

This error is coming from nbo.F (lines 15497 and 15500) in libnbo, still trying to figure out why.

Could this issue be related to the choice of basis set? I encountered a similar problem during a frequency calculation for this system using the def2-TZVP basis set.

#4

I think the problem is that in nbo.F in the qchem source code, the parameter MAXBAS which is for the maximum allowed numbers of basis functions, is set to 2000, and my system with def2-TZVP has almost 2640 basis functions.

#5

That’s also a problem. If you have source code access you can just search for MAXBAS and change the hard-coded limit. (I believe it appears in multiple places in nbo.F but nowhere else; I changed it once upon a time to 2000, from something a lot smaller.) I can make this change to the release but it won’t have effect until 6.2.2, due in December. I will also update the documentation to reflect NBOMEMORY and to tell the user about the max number of basis functions.

#6

For the upcoming v. 6.2.2 release, I have increased the max no. of atoms to 300 and the max no. of basis functions to 3000. This is reflected in the current trunk of the code and also the developer version of the manual.