Multiwfn forum

Hossa

Member

Registered: 2021-11-25

Posts: 2

charge-transfer spectrum

Hi,

Thanks for the great work on Multiwfn.

When I compute the charge-transfer spectrum (main menu 18 and then 16), I do indeed get the decomposed spectrum, but the sum of all the decomposed spectra does not add up to the total spectrum, by far not. Is this expected? At least the figure on p. 736 of the manual seems to suggest that the sum of the decomposed spectra does add up to the total one.

Best regards,

Hossam

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: charge-transfer spectrum

Dear Hossam,

Have you used IOp(9/40=4) in your Gaussian excited state calculation?

It is best to send me your input files and all commands you inputted in Multiwfn, so that I can reproduce your calculation. You can either upload your files or send them to my E-mail.

Best regards,

Tian

Hossa

Member

Registered: 2021-11-25

Posts: 2

Re: charge-transfer spectrum

Thanks for the super-fast response.

Now I see, I am using Orca, seems to me I should have used 'tprint 1E-8' in input file? Can this be the problem?

I will try to attach the files, is possible, after compression the molden file is 90 Mb.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: charge-transfer spectrum

Please use "tprint 1E-8", and perform TDA (rather than TDDFT), and check if the problem has been resolved.

Hossam

Member

Registered: 2021-11-27

Posts: 2

Re: charge-transfer spectrum

Dear Tian,

'tprint 1e-8' didn't help. I have also checked with another output file from orca 4, in case it is an issue with the relatively new Orca 5 output, but didn't help.

I have sent you an email with a download link, there you will find the orca log file and a molden file generated with orca_2mkl.

The commands I have used are as follow:

Multiwfn tpssh_gs_tddft_tzvp_soc.molden.input
#Electron excitation analysis
18
#Calculate charge-transfer spectrum
16
#How many fragments to define?
3
#fragment 1
1 8 9 10 11 12 13 15 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 99 100 101 102 132 133 134 135 136 137 138 139 140 141 142 143 144 145 149 150 151 152 153 154
#fragment 2
16 103 104 105 106 107 108 109 147 148 146 95 97 96 98 14 93 94
#fragment 3
2 3 4 5 6 7 17 18 19 20 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131
#ORCA output file
tpssh_gs_tddft_tzvp_soc_979612.out
#singlet
1
#Mulliken
1

Many thanks for looking into this!

Best regards,

Hossam

Hossam

Member

Registered: 2021-11-27

Posts: 2

Re: charge-transfer spectrum

Dear Tian,

Found my silly mistake, should have used commas between the numbers, not spaces!!

Again, many thanks and have a nice day,

Hossam