Am trying to a transition state optimization problem for the isomerization reaction, cis-HCNH -> trans-HCNH, with no success. psi4 returns : unable to compute torsion value
Optimizer: Optimization failed! (I tried several geometry guesses but none was successful).
Am I doing something wrong? Any suggestions/pointers
Here is the psi4 input
#cis to trans transition state optimization
C 0.000000 0.000000 0.000000
N 0.000000 0.000000 1.440000
H 1.026720 0.000000 -0.362996
H -0.475176 0.823029 1.776000
opt_type ts #geom_maxiter 200
1.1 release series conda packages are “hidden” on a subchannel until release. Issue one of these commands to get a 1.1-era package. Go ahead and create a new conda environment rather than updating or installing into your 1.0 environment.