Hi everybody,

I tried launching a BLYP optimization with ORCA starting from a calculation that had already converged at the BP level, using the orbitals and their geometry as guesses.

I also tried launching the calculation by manually replacing the convergent geometry in the input file, but it didn't work. The message always appears that

ERROR (ORCA_MAIN): For parallel runs !!!

!!! ORCA has to be called with full pathname !!!

[file orca_tools/qcsys.cpp, line 41]:

Can you give me an example? Because what I found in the manual doesn't work.

Here's my input

! B3LYP 6-311G* OPT

! SlowConv

%PAL NPROCS 32

end

%scf Maxiter 5000

end

* xyz 0 2

O 6.52685 -0.73958 -0.60612

O 6.00262 -1.67364 1.36686

N 0.02656 1.02768 -0.14143

N -1.96580 -1.10331 0.21717

N -2.14235 2.92651 0.10135

N -4.01394 0.76086 0.44309

C 2.28855 0.42545 -0.42274

C 2.19580 1.88101 -0.46468

C 0.91718 -0.07010 -0.22669

C 3.54463 -0.36382 -0.56170

C 0.78607 2.20981 -0.28425

C 3.32043 2.84128 -0.65602

C 4.48542 -0.06213 0.59139

C 0.28815 3.45265 -0.25755

C -2.92922 -2.05161 0.38431

C -1.13332 3.80888 -0.07277

C 5.72390 -0.88460 0.47560

C -1.61130 5.10437 -0.05281

C -4.22648 -1.77583 0.55990

C -2.97758 5.01700 0.14249

C -3.26625 3.66749 0.23242

C -4.78734 -0.41009 0.59448

C -6.20792 -0.04567 0.78294

C -0.79409 6.34344 -0.21226

C -4.93426 1.82287 0.53553

C -6.28304 1.28839 0.74599

C -4.62309 3.12217 0.44428

C -7.40736 -0.93939 0.98445

C -3.96952 6.10751 0.24266

C -7.53241 2.09796 0.89398

C -3.64660 7.39609 0.15056

C 7.68363 -1.46287 -0.77870

C 0.43867 -1.47026 -0.11628

C -0.83713 -1.81563 0.07726

C 1.16544 -2.77232 -0.18274

C 0.23678 -3.78127 -0.01692

C -1.04183 -3.13945 0.14773

C -2.38149 -3.34113 0.34626

C -3.08246 -4.64855 0.48648

N 0.56372 -5.09275 -0.02589

C 1.86711 -5.45840 -0.20700

C 2.87912 -4.46116 -0.38749

C 2.50060 -3.10065 -0.37134

C 4.31844 -4.78149 -0.59510

O 4.74862 -6.06913 -0.61164

C 6.06101 -6.43909 -0.81471

C 6.43157 -6.29546 -2.28009

O 5.12041 -3.86953 -0.75075

C 2.17416 -6.91743 -0.21020

C -7.08726 -2.42226 0.99213

*

Thank you in advance