Multiwfn forum

NickD

Member

Registered: 2019-01-24

Posts: 16

Cps.txt file-Comment

Hello

For free CO, the Cps.txt file has the following form

3
     1    0.000000    0.000000    2.129056      1
     2    0.000000    0.000000    0.006334      1
     3    0.000000    0.000000    0.72734      2

Unfortunately, Cps.txt cannot be read by Multiwfn (version 3.5 MacOs) if the numbers are in engineering format (e.g. 7.2E-1). Just as a comment for possible future versions of the software.

Thank you,

Nick

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,622

Website

Re: Cps.txt file-Comment

Dear Nick,

I did a test using Multiwfn 3.6(dev) Windows version for below file

3
     1    0.000000    0.000000    2.129056      1
     2    0.000000    0.000000    0.006334      1
     3    0.000000    0.000000    7.2E-1      2

I found the data can be load normally, below is output of "1 Print summary of CPs (in Bohr)"

Summary of found CPs:
Index                    Coordinate                     Type
    1     0.000000000     0.000000000     2.129056000   (3,-3)
    2     0.000000000     0.000000000     0.006334000   (3,-3)
    3     0.000000000     0.000000000     0.720000000   (3,-1)

Currently I don't have Mac machine in hand and thus I am unable to test Mac 3.5 version...

Best regards,

Tian