Step by step procedure
- Consider Benzene dimer system
- Do a MP2/cc-PVDZ energy calculation
- Obtain molden inputfile by using orca_2mkl by using this command ” orca_2mkl filename -molden”
- Now convert the .molden file to AIM .wfn format using molden2aim conversion program which can be obtained from the below link http://people.smu.edu/wzou/program/
- If you dont have NCIplot program download it from Prof. Yang’s website “http://www.chem.duke.edu/~yang/Software/softwareNCI.html “
- input file for NCI plot program should have .nci extension and it looks as follows
1 ! no of .wfn files filename.wfn !file name INTERMOLECULAR ! Keywords
- Extract the nciplot using “tar -zxvf nciplot-3.0.tar.gz” command
- Go to src file and “make” will generate nciplot executable
- nciplot input.nci generates .cube files,.vmd files and .dat files
- Plotting filename.dat files give you nice plot of reduced density vs density
- Open .vmd files with VMD program suites to visualize the NCI and render the image files using snapshot tool. You will get some nice figures like the one given in this paper.
This worked for me, if you have any problems please let me know 🙂
Chemistry with Computers 
Hi! I tried to install the program by inserting the ifor nciplot.x -o nciplot.f in the prompt command in Windows 7. There must be some problem because it repplies that ifort is not recognised as an internal of external command. I could not extract the files with tar -zxvf nciplot-3.0.tar.gz either. I used 7zip to extract them.
What do you suggest me to do? Thank you!
Dear Perez,
I have installed it in Linux, any ways i used gfortran compiler not ifort. I have not followed the instructions given in the manual. I just went to src directory and typed the make command. That made the nciplot.x executible. Try it and let me know.
best wishes,
Leela Sriram Dodda
Dear Leelasd:
Thank you very much for your quick answer.
AJ
Is it working now. I want to know whether this procedure works in Windows or not.
Hi, I’m a follower of your blog for quite some time and it is in my “recommended” list.
Affter compiling nciplot and setting the enviroment everything looks ok except that when I try to read my wfn file:
[henrique@Notebook molden2aim] $ nciplot CuL11p2t.wfn
# —————– NCIPLOT ————————
# — PLOTTING NON COVALENT INTERACTION REGIONS —-
# — E.R. Johnson —-
# — J. Contreras-Garcia —-
# ———- Duke University ————
# ————————————————–
# — Please cite —-
# –J. Am. Chem. Soc., 2010, 132 (18), pp 6498–6506-
# ————————————————–
# ————————————————–
# — Contributions for the wfn properties —-
# — from H. L. Schmider are acknowledged —
# ————————————————–
#
# Start — 2016.02.06, 17:39:16.153
At line 97 of file nciplot.f90 (unit = 5, file = ‘CuL11p2t.wfn’)
Fortran runtime error: Bad integer for item 1 in list input
Any idea?