Multiwfn forum

mperez

Member

Registered: 2022-01-16

Posts: 1

Error when calculating lambda index for excited state

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Error when calculating lambda index for excited state

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.