11 Commits

Author	SHA1	Message	Date
eginer	6ed31002d2	added NEED in cas tc bi	2023-09-15 12:01:18 +02:00
eginer	ff9a57c978	added some stuffs for TC-CASSCF	2023-09-01 11:35:28 +02:00
eginer	50f2fb0bfa	all gradients are OK !	2023-08-22 13:48:01 +02:00
eginer	b2fa6b0b9c	inactive --> active gradient are OK for real !	2023-08-21 17:28:56 +02:00
eginer	30c238656f	Gradient for inactive-->virtual work	2023-08-21 10:06:58 +02:00
eginer	6b56e213d8	right two-body inactive-virtual gradients implemented	2023-08-17 18:17:46 +02:00
eginer	a15055e964	optimization of one-body TC-CASSCF gradients	2023-08-10 17:26:33 +02:00
eginer	cc20c97eda	all the one-body gradients are correct for TC-CASSCF	2023-08-10 17:07:40 +02:00
eginer	ee2c470054	clarified the TC-CASSCF gradients	2023-08-10 15:58:31 +02:00
eginer	b3b080929b	fixed stupid bug in TC 1-RDM and one-e gradient: o-v, o-a are ok	2023-07-11 01:56:28 +02:00
eginer	8729a7ca45	inactive --> virtual one-e term gradient ok	2023-07-10 23:24:12 +02:00