Issues
- 0
free(): invalid pointer Error
#83 opened by Lapsis-glitch - 2
Unrestricted calculations
#81 opened by quantumcoyote - 14
No chemical information in qcxms.out
#79 opened by anani-a-missinou - 20
internal error inside getieeab
#78 opened by jbarrozom - 1
Linker Problems
#75 opened by pluckySquid - 1
Internal error - IEE can't be calculated
#76 opened - 2
Docker execution for the own compilation fails because it does not find mkl_intel_lp64 library
#72 opened by pluckySquid - 1
xargs issue
#74 opened by JayTheDog - 1
fragmentation from ESI-MS
#70 opened by registerme1963 - 1
Is there a way to calculate the appearance energy of the fragments from the files generated by QCxMS?
#69 opened by suriyaprasanths - 4
Allow nitrogen to react with ion
#36 opened by tobigithub - 1
Initial setup scripts
#1 opened by tobigithub - 1
Number of fragmentations (CollSec) and Number of collisions (CollNo) cant be set both!
#58 opened by tobigithub - 1
- 1
- 0
- 5
Issue about pqcxms fails
#57 opened by s645320041 - 4
DFT calculations under TurboMole do not recognize correct CPU core count or OMP settings
#20 opened by tobigithub - 1
Add chmod +x getres (execute permission)
#41 opened by tobigithub - 1
gzip: stdin: not in gzip format
#54 opened by feacluster - 3
Failed to build with GCC
#48 opened by ysagon - 4
QCxMS crashed with large molecule
#49 opened by YuanyueLi - 3
- 2
Allow for flexible distances between ion and collision gas in qcxms.in settings file [improvement]
#19 opened by tobigithub - 7
QCxMS v5.1.1 and Orca v5.0.1 grid issue
#23 opened by tobigithub - 2
- 2
pqcxms idles when SCC not converged
#3 opened by tobigithub - 4
- 2
tblite/api/version.f90(20): error #7002: Error in opening the compiled module file.
#15 opened by tobigithub - 6
- 1
- 1
- 2
MNDO99 and N2
#4 opened by tobigithub - 1
getres change TMPQCEIMS --> TMQCXMS
#5 opened by tobigithub - 2
Underflow/overflow in wall time counter.
#6 opened by tobigithub - 3