Re: Error when calculating lambda index for excited state

dummy@example.com (sobereva) — Sun, 16 Jan 2022 23:49:12 +0000

Please check if you have properly installed Multiwfn according to Section 2.1.2 of Multiwfn manual. Without properly configurating running environment, Multiwfn must crash when trying to allocate a large part of memory.

If you can make sure that you have properly installed, please compress your input files and send them to my E-mail, I will check the reason.

Error when calculating lambda index for excited state

dummy@example.com (mperez) — Sun, 16 Jan 2022 11:19:09 +0000

Dear all,

I was trying to use Multiwfn 3.7 in order to compute S+-, Ar and lambda indexes to characterize some S0-S1 excitations. I have been able to compute both S+- and Ar but not lambda. I know, or that is what I understand from the manual, than the files to be loaded in the program for both Ar and lambda are the same and for the latter index the subfunction 14 of main function 18 should be used. I was expecting, after having typed 14, the program to ask me for my .log file from gaussian16 (when the program is booted up, the .fchk file is loaded without issues). However, and once this 14 is typed, I get the following:

10 Decompose transition dipole moment as molecular orbital pair contributions
11 Decompose transition dipole moment as basis function and atom contributions
12 Calculate Mulliken atomic transition charges
13 Generate natural orbitals of specific excited states
14 Calculate lambda index to characterize electron excitation (JCP,128,044118)
15 Print major MO transitions in all excited states
14
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
multiwfn 0000000001EC1DE3 Unknown Unknown Unknown
libpthread-2.28.s 00007F06B34D8730 Unknown Unknown Unknown
multiwfn 00000000008D366D Unknown Unknown Unknown
multiwfn 00000000008CC774 Unknown Unknown Unknown
multiwfn 00000000007CD32D Unknown Unknown Unknown
multiwfn 0000000000430922 Unknown Unknown Unknown
libc-2.28.so 00007F06B332709B __libc_start_main Unknown Unknown
multiwfn 0000000000430829 Unknown Unknown Unknown

Is it an issue with Multiwfn 3.7 itself? I can send my .fchk and .log files if needed, but it is so weird to me that both were correctly read to compute the Ar index.

Thank you very much,

Manuel