Skip to content

Commit 0f9feab

Browse files
Gaussian: UCCSD(T) output with unexpected functional in metadata
From cclib/cclib#1615 Co-authored-by: ypolyach <[email protected]>
1 parent f754b52 commit 0f9feab

File tree

3 files changed

+398
-0
lines changed

3 files changed

+398
-0
lines changed

Gaussian/Gaussian16/1615.gjf

Lines changed: 13 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,13 @@
1+
%Chk=/scratch/gpfs/yp1065/TMD/pair_pot_Gaussian/H-F/UCCSDTfull-H-F-S1-ID2/d0.25/single_E.chk
2+
%Mem=8GB
3+
%NProcShared=14
4+
# UCCSD(T,full)/aug-cc-pVQZ
5+
# Guess=Mix Int=(DKH,Grid=UltraFine)
6+
# SCF=XQC NoSymm geom=nocrowd
7+
8+
H - F single point at R = 0.25 A
9+
10+
0 1
11+
H
12+
F 1 0.25
13+

0 commit comments

Comments
 (0)