G-Tensor and Hyperfine results not printing

jcardool · June 5, 2023, 9:37pm

Hi! I am using Q-Chem 6.0.2 and I’m trying to calculate EPR magnetic properties(G-Tensor and Hyperfine) but when looking at the output file it does not show any results at all while ending the calculations fine without bringing up any issues/errors.

This is my input:

User input:

$molecule
0 2
Cu 0.000000 0.000000 0.000000
S 1.379604 -0.007812 -1.822691
S -1.373783 -1.512959 -0.987297
N 1.495607 -1.455210 -5.231891
N -1.679493 -3.394469 -4.155972
C 0.542897 -1.095237 -2.865738
C 1.078165 -1.306625 -4.180589
C -0.607218 -1.726339 -2.519649
C -1.216305 -2.646950 -3.434831
S -1.379604 0.007812 1.822691
S 1.373783 1.512959 0.987297
N -1.495607 1.455210 5.231891
N 1.679493 3.394469 4.155972
C -0.542897 1.095237 2.865738
C -1.078165 1.306625 4.180589
C 0.607218 1.726339 2.519649
C 1.216305 2.646950 3.434831
$ end

$rem
JOBTYPE sp
METHOD B3LYP
BASIS gen
UNRESTRICTED true
REL_X2C 1
XC_GRID 000099000590
SYM_IGNORE TRUE
MAX_SCF_CYCLES 800
SCF_CONVERGENCE 7
MEM_TOTAL 18000
MEM_STATIC 5000
MAGNET 1
G_TENSOR 1
PURECART 11
$end

$magnet
HYPERFINE 1
$end

&gauge_origin
0.000000 0.000000 0.000000
$end

$basis
C 0
S 6 1.00
13602.8672210 -0.37777522999D-03
2025.6373438 -0.23576500983D-02
463.91231001 -0.11596012028D-01
130.82215199 -0.46115805966D-01
42.923923821 -0.14105167104
15.581525131 -0.31080969741
S 2 1.00
6.2892392533 -0.15604284118
2.6572302404 -0.96370811902D-01
S 1 1.00
0.57807742401 1.0000000000
S 1 1.00
0.22989985704 1.0000000000
S 1 1.00
0.95160774246D-01 1.0000000000
P 4 1.00
34.707038490 0.53684294999D-02
7.9558987851 0.35952788969D-01
2.3791715536 0.14232010989
0.81439359487 0.34277842056
P 1 1.00
0.28897779004 1.0000000000
P 1 1.00
0.10058968205 1.0000000000
D 1 1.00
1.0970000000 1.0000000000
D 1 1.00
0.31800000000 1.0000000000
F 1 1.00
0.76100000000 1.0000000000

N 0
S 6 1.00
19789.0164810 -0.37741950008D-03
2940.3775161 -0.22466311034D-02
673.31843454 -0.10864606055D-01
190.21063130 -0.43147795811D-01
62.383050138 -0.13353514125
22.640478257 -0.30137275646
S 2 1.00
9.0859780036 -0.15994581107
3.7881647438 -0.10206985932
S 1 1.00
0.85073694877 1.0000000000
S 1 1.00
0.33758958558 1.0000000000
S 1 1.00
0.13640818131 1.0000000000
P 4 1.00
49.237696530 0.56050797998D-02
11.344115113 0.38155444047D-01
3.4255533305 0.14969358007
1.1788352543 0.34952363941
P 1 1.00
0.41651032033 1.0000000000
P 1 1.00
0.14264138117 1.0000000000
D 1 1.00
1.6540000000 1.0000000000
D 1 1.00
0.46900000000 1.0000000000
F 1 1.00
1.0930000000 1.0000000000

S 0
S 7 1.00
71122.0852280 0.94953411070D-03
9998.2478776 0.49370930030D-02
2195.6085519 0.22204814964D-01
608.13276741 0.83545406633D-01
195.24616631 0.24169136909
68.721661391 0.45609573944
25.404271316 0.35826005803
S 3 1.00
114.23966459 -0.25207512594D-01
35.211083650 -0.10812344032
6.5872441540 0.30587125522
S 2 1.00
3.2718710215 -0.32482976188
1.5630827972 -0.16855101370
S 1 1.00
0.40808274737 1.0000000000
S 1 1.00
0.14638292856 1.0000000000
P 5 1.00
604.87889003 0.26309975064D-02
140.08978619 0.20101499479D-01
44.499465780 0.90756322263D-01
16.474887158 0.25920371029
6.5229645048 0.44883726137
P 1 1.00
2.6400848985 1.0000000000
P 1 1.00
0.98910956139 1.0000000000
P 1 1.00
0.35094561945 1.0000000000
P 1 1.00
0.11577157930 1.0000000000
D 2 1.00
3.75600000 0.20000000
0.812000000 1.00000000
D 1 1.00
0.273000000 1.00000000
F 1 1.00
0.557000000 1.00000000

Cu 0
S 8 1.00
793381.8481500 0.89247061344D-03
97536.9490810 0.36902944490D-02
19424.0686460 0.13948594586D-01
4991.5736727 0.49359561443D-01
1510.9624047 0.15652874364
514.24131015 0.38900974637
189.87446113 0.61933782039
71.709887908 0.36792977350
S 4 1.00
445.99661899 -0.28130106367D-01
134.83539905 -0.13406793483
21.549104284 0.65438537453
9.1359413839 0.65239044006
S 2 1.00
14.183838230 -0.27255554441
2.3090292782 0.86149410937
S 1 1.00
0.92596935601 1.0000000000
S 1 1.00
0.11576838494 1.0000000000
S 1 1.00
0.41063147460D-01 1.0000000000
P 6 1.00
2619.7906715 0.30507982255D-02
565.87530275 0.23133886320D-01
173.33066974 0.11133709679
62.737186023 0.33704498845
24.526325899 0.57122103047
9.8120044380 0.34939385905
P 3 1.00
38.394113114 -0.20138958755D-01
5.2442689980 0.38907278096
2.0618079464 0.67944551105
P 1 1.00
0.75640057847 1.0000000000
P 1 1.00
0.2711000 1.0000000
P 1 1.00
0.0995400 1.0000000
D 4 1.00
84.220180841 0.11933940121D-01
23.119378594 0.79761924135D-01
7.8757305041 0.25062412339
2.8397775049 0.40870078000
D 1 1.00
0.95861441021 1.0000000000
D 1 1.00
0.28376483588 1.0000000000
D 1 1.00
0.85D-01 1.0000000000
F 1 1.00
2.2330000 1.0000000

$end

And this is the output that it prints:

=================================
magnetman begin

Checking occupied and virtual subspaces; neither can be zero.
Using the following scaled/effective nuclear charges in 1e terms to replace
exact 2e terms:

0 29 17.69
1 16 13.60
2 16 13.60
3 7 4.55
4 7 4.55
5 6 3.60
6 6 3.60
7 6 3.60
8 6 3.60
9 16 13.60
10 16 13.60
11 7 4.55
12 7 4.55
13 6 3.60
14 6 3.60
15 6 3.60
16 6 3.60

magnetman end

Thanks,
Joan

$endP 1 1.00

ericb · June 6, 2023, 3:00am

There are two problems:

g_tensor in $rem only works for CCSD calculations and is not implemented for HF/DFT. Only hyperfine and nuclear quadrupole tensors are available for HF/DFT.
There is a bug in the input file reader that isn’t doing the right thing with HYPERFINE 1. If you change the value from 1 to true or TRUE, it should work.

jcardool · June 7, 2023, 9:41am

Thanks for the information Eric! I’ve changed the input for the Hyperfine parameter to true and got rid of the g_tensor, and it seems to work fine.

ericb · June 21, 2023, 5:34pm

This bug has been fixed for 6.1.0.