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Thank you for your answer, and sorry for not posting before. I've download the latest version and tried again, but the program still crashes. Now it doesn't even matter if I change "iloadascart" or not, once I try to export to .47, it crashes.
I've also tried to reduce of "nthreads" used, in case it could be a problem with the PC, but it keeps crashing anyway.
EDIT: I got it! I feel really ashamed, it turns out I wasn't writing any name for the .47 file to be exported, and so it kept crashing. Once I wrote a name, it has worked perfectly, and I am running NBO right now with it. Thank you so much!
I'm sorry for the delay. I performed a singlepoint of my molecule on ORCA with def2-SV(P), converted .gbw into .molden, change Pt number of electrons to 18 (for the ECP) and tried to export it to .47 with Multifwn. The results have been the same, but this time the program crashes wheteher I set "iloadasCart" to 0 or 1. It also crashes when I tried to export it to .wfx, or if I export it to .fchk and then try to use that .fchk to export it to .47.
I'll send you my input to your e-mail. I'm very sorry for the incoveniences.
Thanks for your answer. I've downloaded the latest version 3.8 and tried again, but I keep getting the same results: the program crashes when I try to export my .molden to .47.
This also happens using def2-SVP basis.
Hello everyone.
First post here. I've been trying to avoid installing NBO in my cluster, and in order to do that, I'm trying my best to get a .47 file with ORCA and Multifwn. For what I understood reading the manual, it should be possible to convert a .gbw into .molden, and then run Multifwn with that .molden to get my .47.
However, every instance I've tried doesn't end well. I've tried with all the .gbw that I made: wB97X-D4 def2-SVP Def2/J, wB97X-D4 def2-TZVP Def2/J and similar inputs but including SARC-ZORA-TZVP. I've also changed the atomic index for platinum when the programm asked me to do it.
Every instance ends the same way: first, I get the following "Error: This function only works when all basis functions are Cartesian type!". Then, I close the program, change "IloadasCart = 1", and repeat the proccess. Multifwn crashes when I try to export the file.
Is there anyway to circumvent this?
Thanks in advance.
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