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Absolutely awesome as usual, Tian. Cheers.
Hi guys. Just curious if there something similar to Peter Kenny's h-bond descriptor implemented in MWFN
(https://pubs.acs.org/doi/10.1021/ci9000234)? Seems only to be available in Gaussian. Maybe there's a superior acidity descriptor (e.g. Fukui index)?
Hi Tian,
In terms of ECDA, would you say that a combined DFT/non-diffuse basis set approach would be valid for a pi-pi system? So, for example, PBE/Def2-TZVPP against two stacked rings (Bz and Bzfuranone).
Hi Tian,
I tried upping the KMP_STACKSIZE to ~2Gb (export KMP_STACKSIZE=2000000000) in my .bashrc and my SysV memory should have been more than enough based on what's in the manual.
$ /sbin/sysctl -a|grep shmmax
[...]
kernel.shmmax = 18446744073692774399
[...]However, the program kept segfaulting at the same point. Reading in of files only worked when I made the stacksize unlimited as per the manual (ulimit -s unlimited). For your information, I'm running Debian 8.7 (Jessie), ~24Gb RAM, i7-4770 CPU x 8 cores.
Thanks very much again for your help.
Hi Tian and perhaps others with some experience,
I have also tried using Orca output with MultiWfn and with regards some analyses I've tried, QTAIM for example, things seem to work okay. I am however having a couple of problems with the following:
- When converting from Orca .gbw to .wfn using orca_2aim, sometimes the .wfn makes the program crash, as stated at the time of crash. Does this happen often enough that there is no point using the Orca-generated .wfn? Is there any disadvantage to using the molden file generated by orca_2mkl, such as data not included which is in the .wfn or are they largely equivalent?
- I tried invoking the CDA module with a pi-pi system as per the tutorial on 4.16 of the manual. I loaded the complex .molden file (again generated by orca_2mkl) and it was able to read it with seemingly no problem. It was also able to read the two 'fragments' and was seemingly processing them when the software segfaulted. Is this because there's a problem with the files themselves or data missing from an option in Orca I should have specified with the calculation or some other reason perhaps?
The output leading up to the crash looks like this:
16
Citation of generalized CDA method used in Multiwfn and original CDA method
GCDA: Meng Xiao, Tian Lu, Generalized Charge Decomposition Analysis (GCDA) Method, J. Adv. Phys. Chem., 4, 111-124 (2015), http://dx.doi.org/10.12677/JAPC.2015.44013
CDA: Stefan Dapprich, Gernot Frenking, J. Phys. Chem., 99, 9352-9362 (1995)
How many fragments do you want to define? e.g. 2
2
Loading... Please wait
Alpha electrons: 87 Beta electrons: 87 Multiplicity: 1
The number of atoms in complex: 47
The number of basis functions in complex: 882
Input Gaussian .fch file of fragment 1
/MD1_taylorc/Pim1/MD/3UMW/LiteratureLig/Snapshots/4MBL/03_26L/S4MBL_26L_opt_3.molden
Alpha electrons: 39 Beta electrons: 39 Multiplicity: 1
The number of basis functions in this fragment: 389
The number of atoms in this fragment: 19
Input Gaussian .fch file of fragment 2
/MD1_taylorc/Pim1/MD/3UMW/LiteratureLig/Snapshots/4MBL/02_Phe49/S4MBL_Phe49_opt.molden
Alpha electrons: 48 Beta electrons: 48 Multiplicity: 1
The number of basis functions in this fragment: 493
The number of atoms in this fragment: 28
Loading orbitals information for complex...
Its orbital occupation numbers:
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
etc.
[...]
Loading orbitals information for fragment 1...
Its orbital occupation numbers:
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
etc.
[...]
Loading orbitals information for fragment 2...
Its orbital occupation numbers:
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
etc.
[...]
Reloading S4MBL_complex_opt_4.molden
Calculating, please wait...
Segmentation faultAppreciate any insight you can offer, cheers all and cheers for creating a super useful program. Especially nice to implement aNCI!
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