Dear Oscar,
I have tried it with our current version (2021.3) and it looks fine. It first computes a numerical gradient for UCCSD(T)-F12. Look in the log file(s) for
Running default procedure: HF-SCF000 UCCSD(T)-F12
After that it computes the MP2 hessian using analytical gradients:
Running procedure: RUNMP2
It has finished the optimization but is still in frequencies
All 15 tasks completed. CPU= 78.38 sec, Elapsed= 79.23 sec.
MP2 hessian saved to record 5300.2
Entering Rational Function Geometry Optimization
ITER. ENERGY(OLD) ENERGY(NEW) DE GRADMAX GRADNORM GRADRMS STEPMAX STEPLEN STEPRMS CPU-time
1 -625.16511388 -625.16526257 -0.00014868 0.01949302 0.02468973 0.00164598 0.02491720 0.04325907 0.01635039 4961.49
MP2 hessian read from record 5300.2
2 -625.16526257 -625.16527866 -0.00001609 0.00155262 0.00289543 0.00019303 0.00942301 0.01318045 0.00498174 9627.80
MP2 hessian read from record 5300.2
3 -625.16527866 -625.16527896 -0.00000030 0.00061473 0.00104564 0.00006971 0.00246245 0.00417125 0.00157658 14300.28
MP2 hessian read from record 5300.2
4 -625.16527896 -625.16527896 -0.00000001 0.00015181 0.00022080 0.00001472 0.00164148 0.00211642 0.00079993 18976.98
END OF GEOMETRY OPTIMIZATION.
I can send you the output when it has finished.
I have not tried, but I doubt that this has changed since 2020.1. In any case, I recommend to update the program regularly to get all bug fixes.
Best wishes
Joachim
---
Prof. Dr. Hans-Joachim Werner
Institut für Theoretische Chemie
Universität Stuttgart
Pfaffenwaldring 55
70569 Stuttgart, Germany
e-mail:
wer...@theochem.uni-stuttgart.de
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