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Got it! Thanks for your reply!
Thanks Tian for the confirmation! Does it support MR-SF-TDDFT result? I tried to generate NTOs or natural orbitals but ended up with errors (please see below). I also attached the example output file (MRSF.zip).
Thank you for your help!
6
Note: This file is recognized as a GAMESS-US output file
There are 3 excited states, loading basic information...
forrtl: severe (64): input conversion error, unit 10, file /pscratch/sd/z/zz/./test.gms
Image PC Routine Line Source
multiwfn 0000000002017E4B Unknown Unknown Unknown
multiwfn 0000000002048A00 Unknown Unknown Unknown
multiwfn 00000000020466E3 Unknown Unknown Unknown
multiwfn 000000000098130E Unknown Unknown Unknown
multiwfn 00000000009A55F9 Unknown Unknown Unknown
multiwfn 00000000009682C6 Unknown Unknown Unknown
multiwfn 00000000008543A7 Unknown Unknown Unknown
multiwfn 000000000042B922 Unknown Unknown Unknown
libc-2.31.so 000015519E19524D __libc_start_main Unknown Unknown
multiwfn 000000000042B829 Unknown Unknown Unknown
Dear Tian,
I would like to generate NTOs of MR-SF-TDDFT from GAMESS. According to the GAMESS, this is only implemented in TDA approximation. However, the multiwfn manual states that the TDA from GAMESS is not supported. Will this be considered in multiwfn in near future? If not, I would try to implement the NTO for the GAMESS TDA result myself. Would you mind to share the reason or concern why GAMESS TDA was not supported by multiwfn?
Thanks,
Zander
Hello,
Please note that Multiwfn manual indicated: "Note: If ulimit -s unlimited does not work properly on your system, try to use ulimit -Sn unlimited instead"
So, please try "ulimit -Sn unlimited"
Thanks for your reply! I forgot to mention that ulimit -Sn unlimited didn't work as well.
Hi,
I'm using Multiwfn for NTO analysis from ORCA SF-TDDFT output. I encountered segmentation fault during the analysis: (output attached)
Calculating local term of density matrix...
Calculating cross term of density matrix...
forrtl: severe (174): SIGSEGV, segmentation fault occurred----] 50.0 % |
Image PC Routine Line Source
multiwfn 00000000020257F3 Unknown Unknown Unknown
libpthread-2.31.s 000014934C25C910 Unknown Unknown Unknown
multiwfn 00000000011AF5FC mkl_blas_def_xdge Unknown Unknown
multiwfn 00000000010EFA5E Unknown Unknown Unknown
multiwfn 00000000010E6574 Unknown Unknown Unknown
multiwfn 000000000044312F Unknown Unknown Unknown
multiwfn 0000000000986AF1 Unknown Unknown Unknown
multiwfn 0000000000968189 Unknown Unknown Unknown
multiwfn 0000000000854327 Unknown Unknown Unknown
multiwfn 000000000042B922 Unknown Unknown Unknown
libc-2.31.so 000014934C08424D __libc_start_main Unknown Unknown
multiwfn 000000000042B829 Unknown Unknown Unknown
I have set ulimit -s unlimited. Running cat /proc/sys/kernel/shmmax returns 18446744073709551615
For one molecule (44 atoms), the NTO analysis can be done successfully for the excited state 1 but had segmentation fault for the rest of states. The other molecule I tested (34 atoms), the NTO analysis encountered segmentation fault for any states during the step of calculating cross term of density matrix.
I suspect it's due to some sort of insufficient memory, but I don't know what's the limiting part and how to adjust.
Thank you for your help!
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