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 