Search results

Geomtry optimization w/ all rotatable bonds fixed [feature request]

Status: Open.

#50 In Mishima-syk/psikit;

· UnixJunkie opened on May 22, 2024

Wrong RESP GRID?

Status: Open.

#49 In Mishima-syk/psikit;

· mireklzicar opened on Mar 19, 2024

Iodine issue

Status: Open.

#48 In Mishima-syk/psikit;

· thegodone opened on Sep 18, 2023

'psi4.core' has no attribute 'opt_clean'

Status: Open.

#47 In Mishima-syk/psikit;

· Rdk0 opened on Sep 12, 2023

Fatal Error: PsiOutStream: Failed to open file /dev/null.

Status: Open.

#46 In Mishima-syk/psikit;

· Rdk0 opened on Sep 8, 2023

The HOMO LUMO calculation equation need to confirm

Status: Open.

#44 In Mishima-syk/psikit;

· wangyingxie opened on Dec 29, 2022

dihedral/torsion scan

Status: Open.

#42 In Mishima-syk/psikit;

· btatsis opened on May 12, 2022

Does not support python3.7+

enhancementNew feature or requestNew feature or request

Status: Open.

#41 In Mishima-syk/psikit;

· Zymergen-jvandezande opened on Oct 22, 2020

Two stage RESP fit

questionFurther information is requestedFurther information is requested

Status: Open.

#39 In Mishima-syk/psikit;

· kexul opened on Jul 17, 2020

Showing version

enhancementNew feature or requestNew feature or request

Status: Open.

#38 In Mishima-syk/psikit;

· kzfm opened on Dec 11, 2019

SAPT makes extra directories and files

invalidThis doesn't seem rightThis doesn't seem right

Status: Open.

#36 In Mishima-syk/psikit;

· kzfm opened on Nov 7, 2019

default basis sets is too heavy

invalidThis doesn't seem rightThis doesn't seem right

Status: Open.

#35 In Mishima-syk/psikit;

· kzfm opened on Nov 7, 2019