TURBOMOLE Users Forum
TURBOMOLE Modules => Aoforce and Numforce => Topic started by: basklau on August 07, 2008, 09:30:31 AM
-
Hi,
i did a NumForce calculation for an excited state. But unfortunately it resulted in a strange hessian output and when producing the aoforce.out file it crashes with "forrtl: severe (64): input conversion error, unit 1, file /home/basklau/job_GEO_EX1_B3LYP_very_tight/numforce/hessian". And the hessian looks like: $hessian
1 1***************1462.7993902751 0.00000000004740.1142507527***************
1 2 0.0000000000*************** 984.6822612890 0.0000000000***************
1 3 712.8398652006 0.00000000003850.9737691182*************** 0.0000000000
1 44813.4404968111-920.9882597411 0.0000000000-675.54883183812351.5381872974
1 5 0.0000000000-306.5686212916 -90.3115456874 0.0000000000 855.6305813318
1 6 -19.2179584984 0.0000000000 627.9357035624-130.0907748622 0.0000000000
1 7-442.8624737623 161.8203296227 0.0000000000 -75.9175023146 -9.1876483323
...
Does anyone has a solution?
basklau