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Dear Tian,
Found my silly mistake, should have used commas between the numbers, not spaces!!
Again, many thanks and have a nice day,
Hossam
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
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