X2C analytic gradients removed?

[chrinide]

Hi,

It seems that in the new Psi4, the X2C analytic gradients have been removed, thereis only numerical gradients?

[JonathonMisiewicz]

Psi4 does not have X2C analytic gradients. If a previous version of Psi4 let you calculate them, that was probably a bug, and they would not have agreed with the numerical gradients.

...It's probably possible to add X2C analytic gradients to Psi4, with updates in Libint.

[chrinide]

Psi4 does not have X2C analytic gradients. If a previous version of Psi4 let you calculate them, that was > probably a bug, and they would not have agreed with the numerical gradients.

That is really a bad news, I have done some kind of x2c related calculations in Psi4 version 1.4, I will recheck!

...It's probably possible to add X2C analytic gradients to Psi4, with updates in Libint.

This is good news!

[JonathonMisiewicz]

This bug was fixed in v1.4, so any X2C calculations in that version will be fine. X2C gradient or hessian calculations any earlier than that are not.

[chrinide]

This bug was fixed in v1.4, so any X2C calculations in that version will be fine. X2C gradient or hessian calculations any earlier than that are not.

I have rechecked my old Psi4 calculations, it is the version 1.3.2, what a pity! I have to re-run all the 1.3.2 calculations.