No orbitals were found in the gbw file

sqpc · 发表于 Post on 2020-4-13 17:33:43

本帖最后由 sqpc 于 2020-4-13 17:35 编辑

Ordering of the shell pairs          ... done ( 0.225 sec) 647206 of 4148640 pairs
Determination of significant pairs    ... done ( 0.006 sec)
Creation of shell pair data          ... done ( 0.200 sec)
Storage of shell pair data             ... done ( 0.254 sec)
Shell pair data done in ( 0.685 sec)
Computing two index integrals          ... done

Cholesky decomposition of the V-matrix  ...
ORCA finished by error termination in GTOInt
Calling Command: mpirun -np 24  /opt/orca/4_2_1_linux_x86-64_shared_openmpi314/orca_gtoint_mpi orca.int.tmp orca

Reading the input file orca.gbw    ... [file orca_2mkl/orca_2mkl.cpp, line 130]: No orbitals were found in the gbw file

[file orca_2mkl/orca_2mkl.cpp, line 130]: No orbitals were found in the gbw file

大家好，我想用orca计算包含15个分子的激发能，共660个原子，采用了TDA近似，单分子就不会出现这个错误，为什么gbw没有轨道产生啊？

sobereva · 发表于 Post on 2020-4-15 00:10:07

已经提示得很明确了ORCA finished by error termination in GTOInt，算积分的时候就已经出错了
遇到一堆报错时，先解决第一个再说其它的
这么大的体系，如果TDDFT算激发能，基本没可能。

sqpc · 发表于 Post on 2020-4-15 10:59:55

sobereva 发表于 2020-4-15 00:10
已经提示得很明确了ORCA finished by error termination in GTOInt，算积分的时候就已经出错了
遇到一堆报 ...

谢谢老师！

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[ORCA] No orbitals were found in the gbw file

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