Hello,
I am having trouble optimizing the geometry of cyclopropane using CAM-B3LYP/aug-cc-pvtz. The functional is working with other basis sets, and the basis set is working with other functionals for this molecule, but this combination does not seem to work. Here is my input file:
title “Cyclopropane optimization"
geometry
C -3.20640 -0.47710 2.26740
C -2.69450 0.52470 3.28500
C -1.96430 -0.78910 3.08040
H -3.29290 0.57630 4.21930
H -2.18410 1.40690 2.84380
H -2.12100 -1.53230 3.89070
H -1.01220 -0.70170 2.51530
H -3.00570 -0.20090 1.21060
H -4.11460 -1.03150 2.58600
end
driver
tight
grms .000001
end
basis
end
dft
xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
cam 0.33 cam_alpha 0.19 cam_beta 0.46
grid xfine
noio
direct
end
task dft optimize
This is the error I am receiving:
------------------------------------------------------------------------
driver: task_gradient failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
27: task dft optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error related to the specified geometry
------------------------------------------------------------------------
I am having similar trouble with LC-PBE0/aug-cc-pvtz. Also, I am working with a test set of small hydrocarbons, and cyclopropane is the only molecule that is giving me trouble. I appreciate any help you would be able to offer me.
|