OMP: Error #136: Cannot create thread.
OMP: System error #8: Not enough storage is available to process this command.
OMP: Error #178: Function GetExitCodeThread() failed:
OMP: System error #6: The handle is invalid.
I am using Windows 32 system.
How can I solve the problem?
Partha

Please always use 64 bit version if possible. If you have to use 32 bit version, when you encounter error like this, you can set "nthreads" in settings.ini to 1, then Multiwfn must work, however only one CPU core can be used for calculation.

Sir, For Cu complex binding to N and O have electron density of 0.0623 and 0.0580 e rspectively. What is the reason for more electron density (total) of  nitrogen  than oxygen in Multiwfn analysis?
Partha

There is no clear reason. The Cu-N and Cu-O bonds are very different (e.g. bond length, polarity, covalency), and N and O atoms carry different number of electrons in practical system, the difference in electron density at BCP can hardly be explained.

Sir,  How can I obtained the figure like the following in topology analysis?
With regards,
Partha
 
letter2.doc

Please follow the example in Section 4.4.6 of Multiwfn manual. Also there is a video tutorial: https://youtu.be/gv5FkiFWUY0

If you didn't employ diffuse functions, the net charge transfer revealed by ECDA is usually more reliable than the "d-b" term.

============= Charge decomposition analysis (CDA) result =============
d = The number of electrons donated from fragment  1 to fragment  2
b = The number of electrons back donated from fragment  2 to fragment  1
r = The number of electrons involved in repulsive polarization

                     **** Result for alpha electrons ****

Result for all electrons:
d= -0.042429  b=  0.153395  d - b = -0.195824  r=  0.018996

      ========== Extended Charge decomposition analysis (ECDA) ==========

                     **** Result for alpha electrons ****
   Contribution to all occupied complex orbital:
Occupied, virtual orbitals of fragment  1:   10419.5844%        26.7444%
Occupied, virtual orbitals of fragment  2:     756.8508%        96.8204%
   Contribution to all virtual complex orbital:
Occupied, virtual orbitals of fragment  1:      80.4156%     33173.2556%
Occupied, virtual orbitals of fragment  2:      43.1492%       903.1796%
PL( 1) + CT( 1-> 2) =    0.8042      PL( 1) + CT( 2-> 1) =    0.2674
PL( 2) + CT( 1-> 2) =    0.9682      PL( 2) + CT( 2-> 1) =    0.4315
The net electrons obtained by frag. 2 = CT( 1-> 2) - CT( 2-> 1) =    0.5367

                     **** Result for beta electrons ****
   Contribution to all occupied complex orbital:
Occupied, virtual orbitals of fragment  1:   10465.3433%        81.0101%
Occupied, virtual orbitals of fragment  2:     853.1465%         0.5001%
   Contribution to all virtual complex orbital:
Occupied, virtual orbitals of fragment  1:      34.6567%     33118.9899%
Occupied, virtual orbitals of fragment  2:      46.8535%       899.4999%
PL( 1) + CT( 1-> 2) =    0.3466      PL( 1) + CT( 2-> 1) =    0.8101
PL( 2) + CT( 1-> 2) =    0.0050      PL( 2) + CT( 2-> 1) =    0.4685
The net electrons obtained by frag. 2 = CT( 1-> 2) - CT( 2-> 1) =   -0.4635

CT( 1-> 2) - CT( 2-> 1) for all electrons:    0.0732

Sir, My desktop is of Windows 32 bit. But the new version is compatible with windows 64bit. My computing system does not support Multiwfn_3.7_dev_bin_win64.rar. How can I solve this?
Sincerely,
Partha

Unfortunately, Win 32 bit of Multiwfn 3.7 (dev) is currently not available. I plan to release formal version of Multiwfn 3.7 in this month, at that time Win 32 bit version will also be released.

sir, For a QTAIM ANALYSIS the following line appears,
"Iterative Hirshfeld (Hirshfeld-I) ===============
?-2 Switch algorithm, current: Fast & large memory requirement
?-1 Switch if output intermediate results, current: No
?0 Return

Partha

The Hirshfeld-I calculation in the latest version of Multiwfn has become much simpler than old version. Please download the latest version and follow Section 4.7.4 of Multiwfn manual. As shown, if you allow Multiwfn to directly use the atomic radial densities that already provided in "example\atmrad" folder, Gaussian will not be needed anymore.

If you indeed want to let Multiwfn to generate the atomic radial densities on-the-fly, you should specify executable file of Gaussian, as shown on screen. I cannot help you because I don't know which is the installation folder of Gaussian on your machine. "D:\study\g09w\g09.exe" is just an example, namely if you have Gaussian 09 installed on D:\study\g09w folder, you should input D:\study\g09w\g09.exe in this step.

How can I get this path (D:\study\g09w\g09.exe)?
yours Sincerely
Partha

To
Prof. Tian Lu

Sir,
I am doing some charge decomposition analysis to study the  ionophoric properties of   the following complexes [ Fig 1] by Multiwfn_3.6_bin_win32 program.
I consider 3 units for all the complexes.

...

This is not fully unexpected. Since the halogen atom is very far from Cu atom, choice of halogen atom should little affect CDA result. You can also examine atomic charge of oxygen to further consolidate this viewpoint.

Sir,
I am doing some charge decomposition analysis to study the  ionophoric properties of   the following complexes [ Fig 1] by Multiwfn_3.6_bin_win32 program.
I consider 3 units for all the complexes.

[1] [C9H4FNOCl]-1 (charge -1, multiplicity 1),
Unit
[2] [C9H4FNOCl]-1 ((charge -1, multiplicity 1)
and 
unit [3] Cu2+(multiplicity 2).
I am using B3LYP protocol with cc-PVDZ basis set for F, Cl,  Br and LANL2DZ for iodine. All the data shows almost same values of  (d – b) [ 0.345458  ]. I suppose, I am doing something wrong as (d – b) values should be different for the 4 halogens situated at the 7 position of the ring ( nearest O donor). Please help me to do the charge decomposition analysis.

Question.doc