orca联用NBO7.0报错

Boer

在使用orca 5.0.4结合NBO7.0对稀土配合物进行计算时，出现如下报错：

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

使用泛函为PBE0，结合ano-rcc-tzp基组。

查看nbo7目录下没有src文件夹。查看使用手册，orca好像只能支持i4，但是i4不能使用动态分配内存，请各位指教。

sobereva

ORCA用户没事甭用ANO系列基组，完全广义收缩，源高斯函数数目厉害死了
倘若非得用全电子基组不可，有划算得多的精度也好的SARC/SARC2可以用。北京科音高级量子化学培训班（http://www.keinsci.com/KAQC）里讲了：

wzkchem5

你的NBO是从哪里获取的？正规渠道获取的NBO应当是有源码的，按提示修改源码即可

Boer

sobereva 发表于 2024-11-19 08:20
ORCA用户没事甭用ANO系列基组，完全广义收缩，源高斯函数数目厉害死了
倘若非得用全电子基组不可，有划算 ...

谢谢sob老师

Boer

wzkchem5 发表于 2024-11-19 10:14
你的NBO是从哪里获取的？正规渠道获取的NBO应当是有源码的，按提示修改源码即可

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

Boer

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