\(polar\)
program to compute molecular polarizabilities, using Thole's empirical model (and modifications of it)
Current version: 2024.01
(shared with CC-BY-NC license).
See also all python tools and software pages.
Input
ithole 2
MOLECULE 10.06 Water
O 0.0000 0.0000 0.0000
H 1.1031 1.4325 0.0000
H 1.1031 -1.4325 0.0000
MOLECULE 13.16 Carbon monoxide
O .000000 .000000 -.004913
C .000000 .000000 2.141815
Output
New value for ITHOLE 2
Input values
Molecule 1 1 3 10.060 WATER 10.060 0.000 10.060 0.000 0.000 10.060
Molecule 2 4 5 13.160 CARBON MONOXIDE 13.160 0.000 13.160 0.000 0.000 13.160
Atomic polarizabilities used with ITHOLE 2 : Exponential model
-------------------------------------------------------------------------------------------------------
variable value gradient
-------------------------------------------------------------------------------------------------------
AFACT 2.13039994 0.00000000
H 2.79270005 0.00000000
C 8.69589996 0.00000000
O 5.74940014 0.00000000
-------------------------------------------------------------------------------------------------------
Frozen parameters (atpol)
-------------------------------------------------------------------------------------------------------
HE 1.485000 LI 107.699997 BE 52.439999 B 23.150000 N 6.556500
F 3.001300 NE 2.632000 NA 126.000000 MG 95.360001 AL 74.029999
SI 45.959999 P 29.830000 S 16.698400 CL 16.197901 AR 13.360000
K 253.600006 CA 228.100006 SC 180.899994 TI 151.199997 V 128.899994
CR 112.000000 MN 98.529999 FE 85.709999 CO 76.260002 NI 68.839996
CU 61.009998 ZN 54.799999 GA 63.639999 GE 47.310001 AS 35.230000
SE 30.770000 BR 23.571400 KR 21.059999 RB 310.200012 SR 303.200012
Y 239.699997 ZR 197.699997 NB 168.199997 MO 146.000000 TC 129.100006
RU 113.900002 RH 101.900002 PD 92.050003 AG 83.820000 CD 77.000000
IN 86.180000 SN 68.839996 SB 54.389999 TE 49.270000 I 36.987999
XE 36.310001 CS 440.200012 BA 456.799988 LA 432.200012 CE 412.100006
PR 394.500000 ND 378.299988 PM 363.399994 SM 349.899994 EU 337.500000
GD 324.799988 TB 313.200012 DY 302.600006 HO 292.600006 ER 283.100006
TM 274.299988 YB 266.100006 LU 220.000000 HF 186.899994 TA 162.600006
W 144.399994 RE 129.600006 OS 116.099998 IR 105.300003 PT 95.830002
AU 88.410004 HG 81.660004 TL 100.599998 PB 78.959999 BI 64.589996
PO 59.930000 AT 53.180000 RN 46.430000 FR 504.100006 RA 542.599976
AC 510.299988 TH 485.399994 PA 464.299988 U 445.399994
-------------------------------------------------------------------------------------------------------
Frozen parameters (ego)
-------------------------------------------------------------------------------------------------------
HE 0.123457 0.123457 0.123457 0.123457
LI 0.123457 0.123457 0.123457 0.123457
BE 0.123457 0.123457 0.123457 0.123457
B 0.123457 0.123457 0.123457 0.123457
N 0.123457 0.123457 0.123457 0.123457
F 0.123457 0.123457 0.123457 0.123457
NE 0.123457 0.123457 0.123457 0.123457
NA 0.123457 0.123457 0.123457 0.123457
MG 0.123457 0.123457 0.123457 0.123457
AL 0.123457 0.123457 0.123457 0.123457
SI 0.123457 0.123457 0.123457 0.123457
P 0.123457 0.123457 0.123457 0.123457
S 0.123457 0.123457 0.123457 0.123457
CL 0.123457 0.123457 0.123457 0.123457
AR 0.123457 0.123457 0.123457 0.123457
K 0.123457 0.123457 0.123457 0.123457
CA 0.123457 0.123457 0.123457 0.123457
SC 0.123457 0.123457 0.123457 0.123457
TI 0.123457 0.123457 0.123457 0.123457
V 0.123457 0.123457 0.123457 0.123457
CR 0.123457 0.123457 0.123457 0.123457
MN 0.123457 0.123457 0.123457 0.123457
FE 0.123457 0.123457 0.123457 0.123457
CO 0.123457 0.123457 0.123457 0.123457
NI 0.123457 0.123457 0.123457 0.123457
CU 0.123457 0.123457 0.123457 0.123457
ZN 0.123457 0.123457 0.123457 0.123457
GA 0.123457 0.123457 0.123457 0.123457
GE 0.123457 0.123457 0.123457 0.123457
AS 0.123457 0.123457 0.123457 0.123457
SE 0.123457 0.123457 0.123457 0.123457
BR 0.123457 0.123457 0.123457 0.123457
KR 0.123457 0.123457 0.123457 0.123457
RB 0.123457 0.123457 0.123457 0.123457
SR 0.123457 0.123457 0.123457 0.123457
Y 0.123457 0.123457 0.123457 0.123457
ZR 0.123457 0.123457 0.123457 0.123457
NB 0.123457 0.123457 0.123457 0.123457
MO 0.123457 0.123457 0.123457 0.123457
TC 0.123457 0.123457 0.123457 0.123457
RU 0.123457 0.123457 0.123457 0.123457
RH 0.123457 0.123457 0.123457 0.123457
PD 0.123457 0.123457 0.123457 0.123457
AG 0.123457 0.123457 0.123457 0.123457
CD 0.123457 0.123457 0.123457 0.123457
IN 0.123457 0.123457 0.123457 0.123457
SN 0.123457 0.123457 0.123457 0.123457
SB 0.123457 0.123457 0.123457 0.123457
TE 0.123457 0.123457 0.123457 0.123457
I 0.123457 0.123457 0.123457 0.123457
XE 0.123457 0.123457 0.123457 0.123457
CS 0.123457 0.123457 0.123457 0.123457
BA 0.123457 0.123457 0.123457 0.123457
LA 0.123457 0.123457 0.123457 0.123457
CE 0.123457 0.123457 0.123457 0.123457
PR 0.123457 0.123457 0.123457 0.123457
ND 0.123457 0.123457 0.123457 0.123457
PM 0.123457 0.123457 0.123457 0.123457
SM 0.123457 0.123457 0.123457 0.123457
EU 0.123457 0.123457 0.123457 0.123457
GD 0.123457 0.123457 0.123457 0.123457
TB 0.123457 0.123457 0.123457 0.123457
DY 0.123457 0.123457 0.123457 0.123457
HO 0.123457 0.123457 0.123457 0.123457
ER 0.123457 0.123457 0.123457 0.123457
TM 0.123457 0.123457 0.123457 0.123457
YB 0.123457 0.123457 0.123457 0.123457
LU 0.123457 0.123457 0.123457 0.123457
HF 0.123457 0.123457 0.123457 0.123457
TA 0.123457 0.123457 0.123457 0.123457
W 0.123457 0.123457 0.123457 0.123457
RE 0.123457 0.123457 0.123457 0.123457
OS 0.123457 0.123457 0.123457 0.123457
IR 0.123457 0.123457 0.123457 0.123457
PT 0.123457 0.123457 0.123457 0.123457
AU 0.123457 0.123457 0.123457 0.123457
HG 0.123457 0.123457 0.123457 0.123457
TL 0.123457 0.123457 0.123457 0.123457
PB 0.123457 0.123457 0.123457 0.123457
BI 0.123457 0.123457 0.123457 0.123457
PO 0.123457 0.123457 0.123457 0.123457
AT 0.123457 0.123457 0.123457 0.123457
RN 0.123457 0.123457 0.123457 0.123457
FR 0.123457 0.123457 0.123457 0.123457
RA 0.123457 0.123457 0.123457 0.123457
AC 0.123457 0.123457 0.123457 0.123457
TH 0.123457 0.123457 0.123457 0.123457
PA 0.123457 0.123457 0.123457 0.123457
U 0.123457 0.123457 0.123457 0.123457
-------------------------------------------------------------------------------------------------------
Frozen parameters (general factors)
-------------------------------------------------------------------------------------------------------
BFACT 0.000000 CFACT 1.000000 DFACT 1.000000 EFACT 0.000000 FFACT 0.000000
GFACT 0.000000 HFACT 0.000000 IFACT 0.000000 JFACT 0.000000
-------------------------------------------------------------------------------------------------------
Molecular Polarizabilities (a.u.) with above atomic alphas/Afact
Mol Name input calc Mean xx yx yy zx zy zz devP relP % devC relC % devT relT %
1 WATER 10.060 10.061 9.703 0.000 12.724 0.000 0.000 7.756 0.00 0.01 7.76 0.00 -2.30 -22.90
2 CARBON MONOXIDE 13.160 13.183 11.177 0.000 11.177 0.000 0.000 17.196 0.02 0.18 17.20 0.00 4.04 30.67
Polarizability Components Tensor-values
mean max/min mean max/min mean max/min
Deviation (signed error) 0.012210 0.023257 11.622210 17.196074 0.006105 4.036074
Abs. dev. (unsigned error) 0.012210 0.023257 11.622210 17.196074 1.110544 4.036074
Relative (%) 0.094147 0.176722 0.000000 0.000000 0.047074 30.669253
Absolute relative (%) 0.094147 0.176722 0.000000 0.000000 9.477689 30.669253
==============
Timing results
==============
timer stat nrcalls tot cpu cpu/call tot wall wall/call
-----------------------------------------------------------------------------------------------------------
molalpha 0 2 0.000102 0.000051 0.000000 0.000000
buildrelay_ithole2 0 2 0.000004 0.000002 0.000000 0.000000
Total CPU-time 0.0042 Total WALL-time 0.0040
