This calculation is attempting to analyze 5188 exponents, although NBO is
currently configured to handle up to only 5000 exponents.
If you have the NBO source distribution, you can reconfigure NBO by editing
maxexp.fh in nbo7/src/nbo/include and rebuilding the executables.
NBO analysis completed in 8.47 CPU seconds (9 wall seconds)
Maximum scratch memory used by NBO was 3131254 words (23.89 MB)
Stopping NBO...Total SCF time: 0 days 1 hours 3 min 45 sec
Maximum memory used throughout the entire SCF-calculation: 2141.5 MB
正规渠道买的，刚看了一下买的是NBO 7.0 for Linux (x64) Site License，源代码的NBO 7.0 Source Site License没有买作者Author: Boer 时间: 2024-11-20 21:35
各位老师好，在更改基组为SARC-DKH-TZVP后仍然报错为
NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals:
This calculation has attempted to allocate 138792784 words of scratch memory,
but NBO is currently configured with only 134217728 words. If you have the
NBO source distribution, you can reconfigure the NBO program by editing
maxmem.fh in nbo7/src/nbo/include and rebuilding the executables.
NBO analysis completed in 3896.03 CPU seconds (3921 wall seconds)
Maximum scratch memory used by NBO was 115791168 words (883.42 MB)
Stopping NBO...Total SCF time: 1 days 2 hours 44 min 47 sec
Maximum memory used throughout the entire SCF-calculation: 4256.0 MB
