Commit 9cc686a3 authored by hebrewsnabla's avatar hebrewsnabla
Browse files

update README

parent c41f25d8
version 0.2.0 (Jul 10, 2021)
version 0.2.0 (Jul 17, 2021)
* move everything to pyAutoMR.automr
* UHF -> SUHF -> CASSCF
version 0.1.1 (Jul 9, 2021)
--------------------------
* dump active orbital composition
* add MC-PDFT
* CASSCF -> MC-PDFT
version 0.1 (Jun 27, 2021)
--------------------------
......
......@@ -5,17 +5,22 @@ The method used by this program is quite similar to [MOKIT](https://gitlab.com/j
This program aims to do:
* HF guess strategy
* automatic guess for CASSCF/SUHF
* interface for post-MR
## Installation
Pre-requisites
* MOKIT (no need to fully compile, only lo, autopair are needed)
* [PySCF](https://github.com/pyscf/pyscf)
* [mrh](https://github.com/MatthewRHermes/mrh) (optional, for MC-PDFT)
* [ExSCF](https://github.com/hebrewsnabla/ExSCF) (optional, for SUHF)
Install
* git clone and add `/path/to/pyAutoMR` to your `PYTHONPATH`
## Features
* UHF -> UNO -> CASSCF
* UHF -> SUHF -> CASSCF
* RHF -> vir MO projection -> PM LMO -> CASSCF
* CASSCF -> NEVPT2
* CASSCF -> MC-PDFT
......@@ -29,7 +34,7 @@ UHF, RHF can be auto-detected.
+ from_fch
* UHF stability
* dump CASCI coefficients
* dump active orbital compositions
* dump (active) orbital compositions
## Quick Start
```
......@@ -42,7 +47,6 @@ mf = guess.from_frag(xyz, bas, [[0],[1]], [0,0], [3,-3], cycle=50)
guess.check_stab(mf)
mf2 = autocas.cas(mf)
cidump.dump(mf2)
```
## Tutorials
......
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