psikit

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dihedral/torsion scan

2

Hello, Is it possible to perform a geometry minimization while constraining a dihedral angle? That would be super helpful for a dihedral/torsion scan? For example: http://forum.psicode.org/t/how-to-setup-a-dihedral-scan/78 Thanks, Bill

btatsis

Does not support python3.7+

4

I attempted to install with conda using python3.7 and received the following error: ``` - psikit -> python[version='>=3.5,=3.6,

Zymergen-jvandezande

Two stage RESP fit

3

Hi, As far as I know, the standard resp fit schedule need two steps fit. Here only one step was performed, is that enough?

kexul

Charge and multiplicity

4

Could you, please, share an example on how to set charge and multiplicity? I'm doing `print("SCF Energy: ", pk.energy("pbe/def2-svp"))` in a cobalt complex and it is dying after 100 SCF...

HenriqueCSJ

I wonder if psikit displays a version like this. psikit.__version__

kzfm

Capability of calculating IP and EA

1

I wish psikit will be able to calculate ionization potential(IP) and electron affinity(EA)

kzfm

default basis sets is too heavy

2

I think aug-cc-pvdz is not suitable for default basis sets. How about 6-31G* or 6-31G**? `run_sapt(self, basis='aug-cc-pvdz'`

kzfm

SAPT makes extra directories and files

1

SAPT makes the plot, fsapt directories. they should be temporary and be removed after calculation

kzfm

iwatobipen

Hi, shouldn't RESP use oeprop (connoly points surface) instead of cubeprop as in this repository? See also https://github.com/cdsgroup/resp/issues/21#issuecomment-2007621464

mireklzicar