标题: No orbitals were found in the gbw file [打印本页] 作者Author: sqpc 时间: 2020-4-13 17:33 标题: No orbitals were found in the gbw file 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