Hello everyone,
I am trying to do a scan by using ghost atoms placed in the center of mass of two monomere. The thing is it seems that Gaussian want to define those ghost atom with a basis set but cannot use the one ask in the input.
# opt=modredundant m062x/6-31+g(d,p) nosymm scrf=(smd,solvent=chloroform) empiricaldispersion=gd3 geom=connectivity
Here is my input :
Title
0 1
C -1.42209300 2.85152800 -0.07551900
C -0.74016400 1.63745300 -0.13704100
C 0.65395900 1.64969700 -0.13777000
C 1.31626500 2.87414000 -0.07914900
C 0.63547300 4.09789800 -0.03425300
C -0.76204000 4.08675000 -0.02957400
C 1.67512100 0.64674800 -0.17270900
C 1.68676800 -0.74595000 -0.22797600
C 2.91210700 -1.40890700 -0.22987500
C 4.13683000 -0.72900300 -0.19724900
C 4.12620500 0.66753600 -0.14266600
C 2.89022300 1.32768000 -0.12638400
C -0.71198900 -1.77749600 -0.26830700
C -1.37420700 -3.00327000 -0.28902400
C -0.69353600 -4.22760100 -0.31967000
C 0.70399800 -4.21679400 -0.31225000
C 1.36399800 -2.98103500 -0.28029400
C 0.68210500 -1.76546100 -0.26510500
C -4.19496200 0.59935300 -0.15591100
C -4.18420000 -0.79763200 -0.19869200
C -2.94820200 -1.45731500 -0.22908100
C -1.73315300 -0.77476200 -0.22870000
C -1.74489400 0.61811900 -0.17791600
C -2.97026100 1.27982800 -0.13778900
O 2.68236800 2.68928600 -0.07313000
O 2.72675800 -2.77445800 -0.26392600
O -2.78489600 2.64448000 -0.07822400
O -2.74031200 -2.81937200 -0.26928100
C -0.10748700 3.07263700 3.24448200
C 0.01750700 1.68536000 3.21641200
C 1.29407200 1.12550500 3.19689800
C 2.40048000 1.97312300 3.20441400
C 2.28143000 3.36884100 3.24397600
C 1.00130700 3.92925200 3.26694200
C 1.81434200 -0.20796200 3.15531400
C 1.25435700 -1.48376300 3.11065800
C 2.10177800 -2.58907600 3.05696300
C 3.49801700 -2.46995100 3.05961700
C 4.05878900 -1.19056100 3.10691300
C 3.20188400 -0.08250900 3.14498900
C -1.35630800 -1.44379700 3.11053900
C -2.46273100 -2.29017000 3.06407900
C -2.34368600 -3.68554200 3.01636600
C -1.06350000 -4.24643000 3.00502200
C 0.04523700 -3.39013700 3.03577600
C -0.07975900 -2.00375000 3.09497700
C -3.56021800 2.15306000 3.20130400
C -4.12106800 0.87336500 3.16627000
C -3.26410900 -0.23496500 3.13620200
C -1.87659700 -0.11050600 3.15642500
C -1.31656000 1.16545500 3.19688200
C -2.16400100 2.27190300 3.21128500
O 3.57091700 1.24539100 3.17621700
O 1.37349300 -3.75873600 3.01368600
O -1.43571500 3.44189300 3.24324500
O -3.63316700 -1.56214600 3.08210300
H 5.13555200 -1.05981200 3.10144900
H 4.13139900 -3.34946200 3.01987100
H -0.93318600 -5.32233700 2.96081800
H -3.22415000 -4.31800700 2.98355600
H -1.23792500 -5.16566800 -0.33366200
H 1.26332800 -5.14590600 -0.32226600
H 3.16183900 4.00225000 3.24837200
H 0.87086500 5.00587500 3.28762400
H 1.17981900 5.03509300 0.00893500
H -1.32139700 5.01480100 0.01548600
H 5.05546500 1.22546700 -0.10570400
H 5.07476900 -1.27377900 -0.20046200
H -5.11333900 -1.35700000 -0.20078100
H -5.13306800 1.14286100 -0.12337200
H -5.19779700 0.74344500 3.14895000
H -4.19341300 3.03355900 3.21284900
Bq -0.03111800 -0.15914600 3.15371850
Bq -0.02901600 -0.06400700 -0.20070450
1 2 1.5 6 1.5 27 1.0
2 3 1.5 23 1.5
3 4 1.5 7 1.5
4 5 1.5 25 1.0
5 6 1.5 65 1.0
6 66 1.0
7 8 1.5 12 1.5
8 9 1.5 18 1.5
9 10 1.5 26 1.0
10 11 1.5 68 1.0
11 12 1.5 67 1.0
12 25 1.0
13 14 1.5 18 1.5 22 1.5
14 15 1.5 28 1.0
15 16 1.5 61 1.0
16 17 1.5 62 1.0
17 18 1.5 26 1.0
18
19 20 1.5 24 1.5 70 1.0
20 21 1.5 69 1.0
21 22 1.5 28 1.0
22 23 1.5
23 24 1.5
24 27 1.0
25
26
27
28
29 30 1.5 34 1.5 55 1.0
30 31 1.5 51 1.5
31 32 1.5 35 1.5
32 33 1.5 53 1.0
33 34 1.5 63 1.0
34 64 1.0
35 36 1.5 40 1.5
36 37 1.5 46 1.5
37 38 1.5 54 1.0
38 39 1.5 58 1.0
39 40 1.5 57 1.0
40 53 1.0
41 42 1.5 46 1.5 50 1.5
42 43 1.5 56 1.0
43 44 1.5 60 1.0
44 45 1.5 59 1.0
45 46 1.5 54 1.0
46
47 48 1.5 52 1.5 72 1.0
48 49 1.5 71 1.0
49 50 1.5 56 1.0
50 51 1.5
51 52 1.5
52 55 1.0
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
D 53 73 74 25 S 1 24.161900
A 31 73 74 F
A 74 73 41 F
A 73 74 22 F
A 73 74 7 F
And the error at the end of the log file :
Warning: center 73 has no basis functions!
Warning: center 74 has no basis functions!
1088 basis functions, 1904 primitive gaussians, 1144 cartesian basis functions
184 alpha electrons 184 beta electrons
nuclear repulsion energy 8244.5763318142 Hartrees.
NAtoms= 74 NActive= 74 NUniq= 74 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
R6DQ: No Q value available for IA= 0
Error termination via Lnk1e in /opt/software/gaussian/g16.b01/l301.exe at Thu Jun 10 14:52:03 2021.
Anyone know what to do to solve that problem?
Sincerely,
Mathieu
Dear Mathieu Morency ,
That warning always appears when you use ghost atoms, but it gives no further problems. Given the last lines in the output (the R6DQ line, in particular), it seems that what is giving you trouble is the Grimme's D3 parameter. That being said, I tried to run your calculation and it gave no errors (I cancelled it before finishing, but it went beyond your error message). I have attached the input, just make sure that all the blank lines that Gaussian requires were present in your input.
I used the revision C.01 of Gaussian 16, while you used revision B.01. Nevertheless, I checked the C.01 release notes and there was no mention of a bug correction for D3, so I don't think the difference lies there.
And finally, given that the M06-2X functional already describes dispersion effects and that you are using diffuse functions, why are you including this empirical dispersion term? I think it will overdescribe dispersion, and you can safely remove it.
Hope you find it helpful
A warning appears for the use of ghost atoms, but it seems that trouble is Grimme's D3 parameter. You can add function to describe dispersion effects with final version of Gaussian
- Badges
- Science topic