Multiwfn forum

pmcardle

Member

Registered: 2019-03-18

Posts: 11

using multiwfn to calc total density from a wave function file

I recently asked a question about getting Orca output to work with Multiwfn and density calculation.
I have now got Orca output to work using orca_2mkl job -molden and using the job.molden.input as input for multiwfn.

The question I have now reduces to
can Multiwfn be used to calculate a density cube from job.molden.input which will work the same as a cube from this GJF from Gaussian

%nprocshared= 4
#MP2/6-31G** guess=core nosym density=MP2 pop=esp cube=(cards,frozencore)

#hps1xxxx 'P 21 21 fragm 1

0 1
S -0.100485 1.713535 -0.121136
O -1.398399 1.776510 -0.716713
O -0.038068 -2.041448 4.370593
etc.

c:\clp\doc\dens\hps1xxxxa.den
0 -4.310746 -5.544314 -7.033104
107 0.080000 0.000000 0.000000
141 0.000000 0.080000 0.000000
178 0.000000 0.000000 0.080000

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: using multiwfn to calc total density from a wave function file

You can use ORCA to carry out a MP2 calculation, and ask ORCA to generate natural orbital file (.nat):

! mp2 6-31G** %mp2 Density relaxed NatOrbs true end * xyz 0 1 S -0.100485 1.713535 -0.121136 O -1.398399 1.776510 -0.716713 O -0.038068 -2.041448 4.370593 etc. *

Then change the resulting .nat file to .gbw, then convert it to .molden.input file, and load it into Multiwfn.

Then enter main function 5 of Multiwfn, select "Total electron density", and choose "5 Input original point, translation vector and the number of points", then input origin, grid spacing and number of grid in the three directions in turn:
-4.310746 -5.544314 -7.033104
0.8,0.8,0.8
107,141,178
Finally select "2 Export data to a Gaussian-type cube file in current folder" to obtain .cub file.

pmcardle

Member

Registered: 2019-03-18

Posts: 11

Re: using multiwfn to calc total density from a wave function file

I have got this to work and the density output from multiWFN works much much better that the density output by Orca directly. I cannot see a way to attach an Excel file to show you the result compared to the standard method.

Many many thanks.

After entering main function 5 as suggested I did not find "Total electron density" and I used option 1 the rest worked fine with the input in Bohr.

I have tried to get this to work using a bat file containing the following line

c:\multiwfn\multiwfn hps1a.molden.input < gcuba.txt > null

where gcuba.txt contains

5
1
5
-8.14614677 -10.4772558 -13.2906675
0.151178390 0.151178390 0.151178390
107 141 178
2

I get a crash with

It would be great to be a ble to get the BAT file to work.

All best regards

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: using multiwfn to calc total density from a wave function file

The "Total electron density" I referred to is just the "Electron density".

Please simply ignore the crash information if the cube file have been successfully generated. Because you didn't gracefully exit Multiwfn, there must be some crash information. The way of gracefully exiting Multiwfn is to return to main menu, and input "q". Namely the content in the gcuba.txt can be changed to

5
1
5
-8.14614677 -10.4772558 -13.2906675
0.151178390 0.151178390 0.151178390
107 141 178
2
0
q

pmcardle

Member

Registered: 2019-03-18

Posts: 11

Re: using multiwfn to calc total density from a wave function file

I have now got it to work. I found that it was the

> null

that was causing the final problem. When I leave that out all is well.

Again mnay many thanks