General Questions 139 topics

This is the place where you can put general questions/inquiries about MRCC related things.

Subject	Replies / Views	Last Post
"Total CCSD energy" not identical in CCSD and CCSD(T) calculations Category: General Questions Topic started 4 years 10 months ago, by benedek1231 Last Post 4 years 10 months ago by benedek1231	Replies:0 Views:2806	Last Post by benedek1231 4 years 10 months ago
relaxed cc densities from gaofile Category: General Questions Topic started 4 years 11 months ago, by huangbi Last Post 4 years 11 months ago by huangbi	Replies:0 Views:3001	Last Post by huangbi 4 years 11 months ago
FCIDUMP generation Category: General Questions Topic started 5 years 5 days ago, by benedek1231 Last Post 5 years 5 days ago by kallay	Replies:1 Views:3016	Last Post by kallay 5 years 5 days ago
IO syntax error for ccsdt/acv6z for Ne atom Category: General Questions Topic started 5 years 1 week ago, by huangbi Last Post 5 years 1 week ago by huangbi	Replies:2 Views:3037	Last Post by huangbi 5 years 1 week ago
Does the 2020 release support reading from externally built fort.55? Category: General Questions Topic started 5 years 3 weeks ago, by xwang862 Last Post 5 years 3 weeks ago by xwang862	Replies:0 Views:2871	Last Post by xwang862 5 years 3 weeks ago
Frozen orbitals Category: General Questions Topic started 9 years 10 months ago, by Ziaei Last Post 5 years 1 month ago by xwang862	Replies:2 Views:5258	Last Post by xwang862 5 years 1 month ago
wrong ovos-ccsdt gradient Category: General Questions Topic started 5 years 1 month ago, by huangbi Last Post 5 years 1 month ago by kallay 1 2	Replies:6 Views:7833	Last Post by kallay 5 years 1 month ago
Strange "drpa" memory issue Category: General Questions Topic started 5 years 1 month ago, by benedek1231 Last Post 5 years 1 month ago by nagypeter	Replies:3 Views:3144	Last Post by nagypeter 5 years 1 month ago
Saving Molpro MO's and restarting with MRCC Category: General Questions Topic started 5 years 1 month ago, by bkwx97 Last Post 5 years 1 month ago by kallay	Replies:1 Views:3408	Last Post by kallay 5 years 1 month ago
"ccmaxit" keyword does not work in some cases Category: General Questions Topic started 5 years 2 months ago, by benedek1231 Last Post 5 years 2 months ago by Nike	Replies:2 Views:2948	Last Post by Nike 5 years 2 months ago
convert pyscf integrals to mrcc format Category: General Questions Topic started 5 years 4 months ago, by huangbi Last Post 5 years 4 months ago by nagypeter	Replies:1 Views:3258	Last Post by nagypeter 5 years 4 months ago
Two questions Category: General Questions Topic started 5 years 4 months ago, by dmsamosvat Last Post 5 years 4 months ago by nagypeter	Replies:1 Views:3020	Last Post by nagypeter 5 years 4 months ago
LNO-MP2 calculations from LNO-CCSD(T) Category: General Questions Topic started 5 years 4 months ago, by cnaim94 Last Post 5 years 4 months ago by nagypeter	Replies:1 Views:3431	Last Post by nagypeter 5 years 4 months ago
Analytic polarizability and dipole moments Category: General Questions Topic started 5 years 4 months ago, by cnaim94 Last Post 5 years 4 months ago by cnaim94	Replies:2 Views:3171	Last Post by cnaim94 5 years 4 months ago
calculation of DBOC Category: General Questions Topic started 5 years 6 months ago, by Lorenzo Last Post 5 years 6 months ago by Lorenzo 1 2	Replies:8 Views:8974	Last Post by Lorenzo 5 years 6 months ago
"Reference energy" with scftype=uks lower than scftype=uhf Category: General Questions Topic started 5 years 7 months ago, by benedek1231 Last Post 5 years 7 months ago by benedek1231	Replies:2 Views:3066	Last Post by benedek1231 5 years 7 months ago
CCSDt Active Space Truncation with MP2-FNOs Category: General Questions Topic started 5 years 7 months ago, by nlk36701 Last Post 5 years 7 months ago by kallay	Replies:3 Views:3135	Last Post by kallay 5 years 7 months ago
Hellmann-Feynman Forces Category: General Questions Topic started 5 years 8 months ago, by cdc Last Post 5 years 8 months ago by cdc	Replies:0 Views:3064	Last Post by cdc 5 years 8 months ago
Multireference input Category: General Questions Topic started 12 years 4 days ago, by Gess Last Post 5 years 10 months ago by kallay	Replies:5 Views:10.1k	Last Post by kallay 5 years 10 months ago
X2C and other relativistic Hamiltonians in MRCC Category: General Questions Topic started 6 years 1 month ago, by houqq Last Post 6 years 3 weeks ago by houqq	Replies:4 Views:4230	Last Post by houqq 6 years 3 weeks ago

Time to create page: 0.018 seconds

General Questions 139 topics

MRCC Login