Error while using openqp for initial condition

Vishnu Santosh Kumar

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Mar 29, 2026, 4:16:50 PM (3 days ago) Mar 29

to Newton-X

I optimised and performed freqency calculation using openqp and used the *freq.molden file as input for Initial condition generation. but it is dying with the following error.

At line 84 of file initqp.f90 (unit = 1)
Fortran runtime error: Cannot open file 'm-weighted-modes': No such file or directory

Error termination. Backtrace:
#0 0x403783 in MAIN__
#1 0x40912d in main

Please Help

Vishnu Santosh Kumar

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5:57 AM (3 hours ago) 5:57 AM

to Newton-X

I am currently facing an issue with openqp ending without a log file. this is because the tdhf mrsf does not compute gradient for ground state. Do i have to change things in the run_openqp_initcond.pl, or am i missing something. I used the same input format as given in the newtonx manual. Any kind of help would be appreciated.
Thanks and regards
Vishnu

Vishnu Santosh Kumar

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5:57 AM (3 hours ago) 5:57 AM

to Newton-X

The error was due to negative frequencies in the frequencies file, my bad.

On Monday, March 30, 2026 at 1:46:50 AM UTC+5:30 Vishnu Santosh Kumar wrote:

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