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Newbie Corner

Topic	Replies	Views	Last post
91 SINGLE_ANISO - How to use? by Henrique [ 1 2 ]	32	30,048	2022-02-23 08:38:11 by rishu
92 [SOLVED] Orbitals obtained from EXPBAS, read via FILEORB by dismas	2	4,435	2022-02-19 18:57:26 by dismas
93 Relaxation mechanism for non-Kramers ion by rishu	1	586	2022-02-19 15:01:05 by rishu
94 Non-adiabatic couplings for high symmetry molecules by kgvladi	4	1,283	2022-02-17 16:24:00 by kgvladi
95 Why do we minimize the average energy of the states in SA-CASSCF? by MaxParadiz	0	906	2022-02-05 22:09:34 by MaxParadiz
96 Spin-rotation constants? by chemphys	0	492	2022-01-10 21:24:22 by chemphys
97 hdf5 output of localized orbitals by chburger	1	816	2022-01-10 12:54:13 by Ignacio
98 MC-PDFT Geometry optimization crashes by Athaelyn	1	2,801	2022-01-07 09:51:19 by emilioerc
99 error message when running EXPBAS by Falcettamf	1	1,686	2021-12-29 12:11:53 by Ignacio
100 Unknown error in CASPT2 by Freeman	4	2,007	2021-12-26 17:09:12 by Freeman
101 Visualizing Transition Densities by Martin Peschel	1	677	2021-12-13 17:07:06 by Ignacio
102 Error: RunFile label BirthCertificate by federico2099	1	1,169	2021-09-11 07:52:02 by Ignacio
103 [SOLVED] Symmetry label of multipole moment 1 (MLTPL 1) aka dip. mom. by wingsofephemera	2	713	2021-08-26 15:59:46 by wingsofephemera
104 [SOLVED] Symmetries in RASSI by wingsofephemera	2	817	2021-08-24 16:33:01 by wingsofephemera
105 rasscf.x.molden for the state-specific natural spin orbitals by freshman1234	5	1,229	2021-08-19 14:58:25 by Ignacio
106 Mulliken bond order of CASSCF with molcas8.0 by freshman1234	2	923	2021-08-19 12:56:40 by freshman1234
107 Atomic term symbols from embedded cluster calculations by andrewshyichuk	0	519	2021-08-06 11:33:14 by andrewshyichuk
108 Asking for more Roots than mxroot=600? by stanistr	2	1,001	2021-05-13 13:05:11 by stanistr
109 ALTEr and SUPSym by FAguilar	2	1,947	2021-05-12 19:43:58 by FAguilar
110 Using XFIELD keyword by rishu	6	2,229	2021-05-06 16:06:45 by nikolay
111 Estimated memory requirements (CASPT2) by leo.c	4	1,294	2021-04-28 15:25:34 by leo.c
112 How to fit the exchange coupling using POLY_ANISO outputs by MBernbeck	1	811	2021-04-07 21:09:57 by MBernbeck
113 Change of basis by leo.c	3	1,641	2021-03-24 18:51:17 by leo.c
114 Question about visualize UBAR results by Jingtao Chen	3	1,522	2021-03-22 13:01:09 by rishu
115 S1/T2 MECP optimizations not converging by MaxParadiz	6	4,649	2021-03-12 17:26:42 by MaxParadiz
116 [SOLVED] RdVec: File INPORB not found! by chemphys	13	3,401	2021-02-22 21:12:37 by chemphys
117 [SOLVED] Mixing ECP and basis set in seward by chemphys	1	908	2021-02-12 17:48:35 by jxzou
118 Restarting Calculation without seward? by chemphys	1	915	2021-02-01 10:22:13 by Ignacio
119 Dyson orbitals by ruslan	1	931	2021-01-30 09:47:56 by Ignacio
120 Minimun holes in core for the core-spectrum simulation by ruslan	4	1,587	2020-11-18 14:49:12 by ruslan

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