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Dear Tian
Thank you for your quick response. We are sure about the basis sets and the calculations. We have used the 6-311++G(d,p) for C, H, N, O and Cl- as well as Def2-TZVP for metal atoms. These basis sets have used for these interactions in literature. You have already said me that this term can be positive and negative in the EDA analysis. In fact, I want to know when the Eelectrostatic+exchange term can be positive or negative. If there if a reason for that, please let me know.
Best Regards,
mehdi
Dear Tian,
We have investigated the interaction of Mn (M = Cu, Ag, and Au; n =1-4) nanoparticles with ChCl:Urea molecule. We have done the EDA using Multiwfn program. In the energy decomposition analysis of the complex (attached file), why the electrostatic+exchange repulsion terms are completely positive for the Au nanoparticles, while it is mostly negative for the Cu and Ag systems. What is structurally different among these systems that contribute to this trend.
Thank you in advance for the time you devote to answer my question.
Best regards,
Mehdi Shakourian-Fard
Dear Tian
Thank you so much for your help.
Best regards,
Mehdi Shakourian-Fard
Dear Admin,
I have plotted a RDG surface for my structure. We are considering the interaction of Choline chloride (ChCl):Urea complex with Ag, Au and Cu clusters. I know that the interaction between the Cl- anion in the ChCl:Urea complex with nanoclusters is attractive in nature (blue color or electrostatic interaction, whereas we can see some red colors (repulsive force). I appreciate if you give us a reasonable explanation for seeing the red observation?
Picture2.zip
Bset regards,
Mehdi shakourian-Fard
Dear Admin
Thank you so much for all your help.
Best regards,
Mehdi Shakourian-Fard
Dear Admin,
I calculated the ΔEtot, ΔEorb and ΔEsteric as follows:
ΔEtot= -387.98
ΔEorb= -373.24
ΔEsteric = -14.74
I think ΔEsteric should be positive, while i have calculated it with negative value. Am i right? How is the sign of ΔEdis in energy decomposition analysis?
Best regards,
Mehdi Shakourian
Dear Admin
The problem was solved with "genecp" keyword. I really appreciate for your help.
Best regards,
Mehdi Shakourian
Dear Admin
Thank you so much for your help. I used the modifications in the input files but I couldn't solve the problem. I appreciate if you see the input files (attached files) and check it again.
Best regards
Mehdi Shakourian-Fard
inputs.part04.rar
inputs.part03.rar
inputs.part02.rar
inputs.part01.rar
inputs.part05.rar
inputs.part06.rar
Dear Admin,
Thank you so much for your quick reply. I used the last version of Multiwfn 3.7. Unfortunately, I see the error again. The input file was too large. Thus, the file was divided into seven sections. Please use the seven links below, download the files, put them in a folder and extract. I appreciate if you see the error.
Best regards,
Mehdi Shakourian
File.part01.rar
File.part02.rar
File.part03.rar
File.part04.rar
File.part05.rar
File.part06.rar
File.part07.rar
Dear Admin,
Thank you so much for your quick reply. I used the last version of Multiwfn 3.7. Unfortunately, I see the error again. The input file has been attached. I appreciate if you see the error.
Best regards,
Mehdi Shakourian
Dear Admin
I am doing energy decomposition analysis using the section”4.100.8 Perform simple energy decomposition by using combined fragment wavefunctions” in Multiwfn package.
I run a single point calculation with Gaussian09, revision A.02. My input file contains fragment-combined wavefunction as initial guess. Part of my input file is as follows:
When I run this input file, I receive an error (Error termination via Lnk1e in C:\G09W\l401.exe
). Could you please kindly guide me in this problem? I appreciate in advance for the time you devote to answer my question.
Best regards,
Mehdi Shakourian
Chk=new.chk
%mem=700mb
%nprocshared=2
#p rcam-b3lyp/gen pseudo=read nosymm guess=cards
Please check this file to ensure validity
2 1
C 1.90992500 3.16721400 -0.50060600
C 0.54789600 2.74660600 -0.44522800
C 0.19538600 1.36319800 -0.49336500
C 1.25707900 0.46851800 -0.75010000
C 2.59624300 0.86019300 -0.71804900
C 2.93638500 2.21919900 -0.59908800
C -1.20085300 0.98099500 -0.29788200
C -1.66491700 -0.33704700 -0.09830500
C -1.05101200 -2.62529500 -0.15795600
C 0.02904800 -3.53159000 -0.41070300
C 1.40536500 -3.15465800 -0.60944800
C 1.87884200 -1.81648000 -0.80490800
C 3.22699900 -1.49410400 -0.76687600
C 3.60293700 -0.12763500 -0.78042900
C -0.47035900 3.75364400 -0.35159700
C -1.83057600 3.38527900 -0.31726600
C -2.20234800 1.99958600 -0.28581900
C -3.59026600 1.67436500 -0.23011600
C -3.99860200 0.33507800 -0.19172200
C -3.01935600 -0.67180300 -0.13135900
C -2.37847600 -3.02318500 -0.20008200
C -3.39102800 -2.03386800 -0.12896800
C 2.26924200 4.54648900 -0.43784800
C 4.30754300 2.59176200 -0.60208700
C 4.65641100 3.95365500 -0.53107300
C 3.63124900 4.93130100 -0.45735500
C 5.31259000 1.60285900 -0.67171400
C 4.95884500 0.23362700 -0.73382300
C 5.95028900 -0.77580700 -0.73003900
C 5.57480400 -2.14614800 -0.72175100
C 4.21039800 -2.50612800 -0.71503000
C 2.40959500 -4.17137600 -0.63363800
C 3.79869800 -3.84685100 -0.68822600
C -0.32664800 -4.91577500 -0.44955900
C 2.03733700 -5.54933900 -0.59725100
C 0.68804700 -5.91503900 -0.54820300
C -2.71940600 -4.38906800 -0.31263300
C -1.68935800 -5.33710800 -0.39764900
C -4.74500400 -2.40228400 -0.17770400
C -5.09348300 -3.77203100 -0.24082600
C -4.07947200 -4.76513900 -0.30740600
C -5.37102000 -0.03357400 -0.19102100
C -5.74064800 -1.39578600 -0.18152000
C -4.59566600 2.68650100 -0.23268800
C -5.96609200 2.33228500 -0.21534100
C -6.35873000 0.96926400 -0.20312000
C -2.83779700 4.39378800 -0.27848200
C -4.21587000 4.04367300 -0.24931000
C -0.10823800 5.13257200 -0.32917700
C -1.11058900 6.12683400 -0.28094300
C -2.47288900 5.75843800 -0.26504900
C 1.25817400 5.52530700 -0.35923900
C 6.56651700 -3.16191800 -0.71505300
C 7.94916700 -2.76323900 -0.71782100
H 8.70976500 -3.53694200 -0.71794400
C 8.30788100 -1.45534400 -0.71437400
H 9.35728200 -1.17873700 -0.71009300
C 7.32198900 -0.40538000 -0.71254400
C 4.80199800 -4.85975200 -0.69108300
C 6.15412100 -4.49824900 -0.70493000
H 6.90486200 -5.28263700 -0.70200600
C 3.06419000 -6.57130700 -0.63971400
C 4.38550800 -6.22209900 -0.67683600
H 5.14305000 -6.99936600 -0.69842100
C 0.31584100 -7.31593300 -0.56888500
C 1.36468100 -8.31080200 -0.62344100
H 1.07229700 -9.35552200 -0.63703600
C 2.65986900 -7.96004300 -0.64758400
H 3.43860500 -8.71483200 -0.68094400
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C -2.04620700 -6.71645900 -0.45667500
C -3.39654000 -7.08540400 -0.44291300
H -3.65037900 -8.13986400 -0.49304900
C -4.42507300 -6.14048100 -0.37478400
C -6.46534800 -4.14190100 -0.25970400
C -6.78869400 -5.54402200 -0.31898100
H -7.83467500 -5.83339600 -0.32417400
C -5.82048600 -6.49220000 -0.37134400
H -6.08838700 -7.54257000 -0.41703700
C -7.43580900 -3.13846000 -0.23061400
H -8.48408600 -3.42530100 -0.24374300
C -7.11206700 -1.76557700 -0.20159100
C -8.09085800 -0.73904900 -0.20340900
H -9.14122700 -1.01579900 -0.21063200
C -7.74400100 0.60004400 -0.20093900
C -8.72656900 1.65923800 -0.20155500
H -9.77676100 1.38705800 -0.19781000
C -6.96625200 3.35315000 -0.21314300
C -8.35622700 2.95686200 -0.20528600
H -9.10796200 3.73934700 -0.20404100
C -5.21662200 5.05187500 -0.23009200
C -6.57593200 4.67911500 -0.21595600
H -7.33176300 5.45855900 -0.20706100
C -3.49214700 6.77391200 -0.23072100
C -4.81679700 6.41093400 -0.22111500
H -5.58212500 7.18089900 -0.20122400
C -0.74158600 7.51769500 -0.25329700
C -1.78972800 8.51265900 -0.21459400
H -1.49917200 9.55794300 -0.19419200
C -3.08799600 8.16171000 -0.20688400
H -3.86542700 8.91823200 -0.18039300
C 0.58543200 7.87152200 -0.26483100
H 0.85898700 8.92201700 -0.23810900
C 1.61512600 6.89992900 -0.31782700
C 2.97697100 7.26295300 -0.33523700
H 3.23770400 8.31639700 -0.29758700
C 3.98147100 6.31576100 -0.39879400
C 6.03911000 4.33229200 -0.53555700
C 5.38205700 6.67350800 -0.41085100
H 5.63769300 7.72726600 -0.36594200
C 6.35467200 5.74082400 -0.47333100
H 7.39916700 6.03490200 -0.47877300
C 6.68388400 1.97311700 -0.65352300
C 7.01286700 3.35143200 -0.59266500
H 8.05965900 3.64127600 -0.58675200
C 7.65507000 0.95005100 -0.68438900
H 8.70529500 1.22994300 -0.67268100
O 1.00595500 -0.82777600 -1.05517500
O -0.79162200 -1.34393700 0.14890500
Hg 1.57958200 -0.64661800 3.20888800
C H O 0
6-31G**
****
Hg 0
S 3 1.00
48.013786990 0.58008164912E-02
21.239875095 -0.17328165235
15.876100879 0.36416685034
S 1 1.00
5.5180531820 1.0000000
S 1 1.00
1.5099145479 1.0000000
S 1 1.00
0.70683482159 1.0000000
S 1 1.00
0.16266265576 1.0000000
S 1 1.00
0.56960589112E-01 1.0000000
P 4 1.00
17.500000000 -0.86457187331E-01
15.252594855 0.15327318234
6.4404715169 -0.30274955249
1.8180159920 0.54361285026
P 1 1.00
0.90067981801 1.0000000
P 1 1.00
0.41304540122 1.0000000
P 1 1.00
0.11845702655 1.0000000
P 1 1.00
0.36087619349E-01 1.0000000
D 4 1.00
10.028197701 0.39922353165E-01
7.5920661493 -0.94774230522E-01
1.9144256118 0.31164157463
0.88641552102 0.45567078406
D 1 1.00
0.38154235320 1.0000000
D 1 1.00
0.14880740086 1.0000000
F 1 1.00
1.5521700 1.0000000
F 1 1.00
0.5243100 1.0000000
G 1 1.00
1.2895000 1.0000000
****
HG 0
HG-ECP 3 60
f-ul potential
1
2 3.88579112 30.36499643
s-ul potential
3
2 12.98154870 275.73721174
2 6.49077440 49.08921249
2 3.88579112 -30.36499643
p-ul potential
3
2 10.53809580 241.54007398
2 5.26904790 27.39659081
2 3.88579112 -30.36499643
d-ul potential
3
2 8.10172051 127.86700761
2 4.05086026 16.60831151
2 3.88579112 -30.36499643
5(E16.9)
-1
! Orbital: 1 Occ: 2.000000 from fragment 1
0.100000000E-04 0.500000000E-04-0.100000000E-04-0.300000000E-04 0.000000000E+00
-0.110000000E-02 0.150000000E-03 0.301000000E-02 0.150000000E-03-0.200000000E-04
0.000000000E+00 0.100000000E-04 0.300000000E-04 0.000000000E+00 0.000000000E+00
0.000000000E+00-0.300000000E-04 0.000000000E+00-0.200000000E-04 0.000000000E+00
0.157000000E-02 0.117000000E-02-0.162000000E-02-0.110000000E-03 0.200000000E-04
0.300000000E-04 0.100000000E-04 0.000000000E+00 0.000000000E+00-0.100000000E-04
0.000000000E+00 0.100000000E-03 0.500000000E-04 0.000000000E+00-0.200000000E-04
-0.101000000E-02-0.283000000E-02-0.128000000E-02 0.130000000E-03-0.400000000E-04
-0.800000000E-04 0.000000000E+00 0.100000000E-04 0.000000000E+00-0.100000000E-04
-0.500000000E-04 0.300000000E-04-0.130000000E-03-0.480000000E-03-0.170000000E-03
0.234000000E-02 0.250000000E-02 0.406000000E-02 0.850000000E-03 0.300000000E-04
0.160000000E-03-0.900000000E-04 0.900000000E-04 0.300000000E-04 0.110000000E-03
0.200000000E-04 0.230000000E-03-0.300000000E-04 0.400000000E-04 0.100000000E-04
-0.340000000E-02 0.36
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