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Dear Prof Tian,
I have encountered a problem in EDD. I have optimized a NCI complex using m062x/def2tzvpp in ORCA. The .wfn files are formed.
1. In the 4.5.5 section, you have mentioned to use NOSYMM keyword for gaussian, does the similar happens with ORCA?
2. One of my monomer is open-shell, so I used UM062X, other one is closed-shell and the complex is thus treated in UKS. The EDD using UKS shows abrupt results, should I treat the system as ROKS or UKS?
Thank you
Dear Prof Tian Lu and/or other members
I am trying to investigate the Non-Covalent interaction between radical (CH3) and halogen bond donors. I find three very close/dense NCI isosurfaces which are red/blue (weak v d w interaction), so i started to use AIM to search for 3,-1 bcps. The BCPs do not reflect the proper interaction sites as observed from the NCI analysis.
Out of the three NCI surfaces, I find two 3,-1 bcp and one 3,+1 rcp. I do not know if the RCP is attractive or repulsive contribution. The bond path is also wrong. The poincare-hopf relationship also do not hold.
what to do?
Hello Dr Tian Lu
I am posting few issues relating to the generation of Vsmax.
I have optimized few molecules with RI-MP2/aug-cc-pvtz in ORCA 4.2.1 and generated .wfn and .wfx files. I loaded those files with Multiwfn and went to option 12 to 12 (Quantitative analysis of Molecular surface) and start analysis. I have Gaussian configured with Multiwfn but the Multiwfn generates the surface in its own engine. The results obtained are ridiculous. The reported Vs,max of the same region of the same molecule (F2) is 14, whereas Multiwfn shows it 53 kcal/mol.
So, where the problem is?
a. The ORCA wfn files can not be used?
b. Only the gaussian fchk files to be used?
c. The cubegen can work with only fchk files but not of wfn/wfx files?
d. What is the cause of this error in Vsmax value.
Thanking You.
Hi there, I am currently studying the difference in electronic structure of carbenes. Suppose, there are three species, singlet and triplet CH2, and CH3 radical. How can I distinguish the location of the valence shell electron of these species?
Prof Lu,
I am trying to model the electron transfer from superoxide radical to benzoquinone molecule in the ground state. Can it be done with CDA approach? Or there are other better approaches?
One more small question. It does analyze the CDFT parameters using Hirshfeld charges. As these parameters are very much dependent upon atomic charge, DFT methods and basis sets, I just ask, Can I use mulliken and ChelPG or natural charge to calculate them? Can I use cam-b3lyp, m062x and wb97xd method and aug-cc-pvtz basis set?
Thank You Sir, I was testing this for CH4 molecule, and it worked fine with 6-311++G**, with 0 1 for N electron state. However, when it stops functioning with OH radical. Let me detail the procedure.
I load OH.fchk > 100 > 16 > 1
I input ub3lyp/6-311++G**
I input 0 2
Program hangs, it do not output the wfn files it did for previous time.
Thanks in Advance
Okay sir, I got it..
Thanks again.
I was going through the manual of Multiwfn 3.7 on Fukui function section. I need to calculate local electrophilicity index of OH radical. Could anyone provide a step by step guide to do so? Thanks in Advance.
I did exactly.
I calculated the steps but returned with an error.
forrtl: severe (24): end-of-file during read, unit -4, file /proc/14626/fd/0
Image PC Routine Line Source
Multiwfn 0000000001B9BCAB Unknown Unknown Unknown
Multiwfn 0000000001BCA058 Unknown Unknown Unknown
Multiwfn 0000000000902130 Unknown Unknown Unknown
Multiwfn 00000000008D8EA5 Unknown Unknown Unknown
Multiwfn 0000000000430422 Unknown Unknown Unknown
libc-2.27.so 0000147BBCB1BB97 __libc_start_main Unknown Unknown
Multiwfn 0000000000430329 Unknown Unknown Unknown
And the program stopped.
Hello Everyone, I want to plot Electron Density Difference map in Multiwfn as told in 4.5.5. I want to use Linux batch processing since I have large amount of datas. I have made a sample script. It does generate a .cube file but vmd can not load the file as the cube file is corrupted. I am sending the script, if possible correct the script and help me.
Multiwfn XXXX.fchk > XXXX.cub
5
0
2
-,ZZZZ.fchk
-,YYYY.fchk
1
3
4
0.001
2
EOF
In a Hydrogen bonded System (D-H...A ; D= Hydrogen bond donor, H= Hydrogen, A= Hydrogen bond acceptor) what will be the change (qualitatively) of partial atomic charge?
The question can also be read in other way,
When two monomers are attached with HB, what will be change of partial atomic charge of D, H and A with respect to their respective monomer?
Will the charge of D will increase or decrease in the HB complex than in the monomer?
Will the charge of A will increase or decrease in the HB complex than in the monomer?
Will the charge of H will increase or decrease in the HB complex than in the monomer?
I am indeed using Ubuntu 18.04.
This is working...
Thank You Tian Lu
What is the solution of finding BCPs when Poincare-Hopf relationship is not satisfied in Multiwfn 3.6?
Dear All,
I have loaded a .fch and .wfn file and tried to run option 12 (quantitative analysis of molecular surface), and it showed an error and the program exited.
"Calculating electrostatic potential at surface vertices, please wait patiently
Segmentation fault (core dumped)"
What should I do? I have installed multiwfn the same way as i have done on my previous computer. It is running okay in my old computer.
Thanks in advance.
I am going through several .fchk files needed to convert in .wfn file format to run in NCIPLOT. In the Multiwfn d3.6 manual Icould understand the procedure to convert several .fchk file to .wfn file format. I am looking for a linux script that could help me. I am new to linux so please if anybody can help me there.