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\(polar\)

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

idelta 1 iopt 1 mxiter 100 stepmx 0.2 MOLECULE 5.33 Hydrogen H 0.0000 0.0000 0.0000 H 1.4000 0.0000 0.0000

Output

New value for IDELTA 1 New value for IOPT 1 New value for MXITER 100 New value for STEPMX 0.200000 Input values Molecule 1 1 2 5.330 HYDROGEN 5.330 0.000 5.330 0.000 0.000 5.330 Atomic polarizabilities used with ITHOLE 2 : Exponential model ------------------------------------------------------------------------------------------------------- variable value gradient ------------------------------------------------------------------------------------------------------- H 2.79270005 0.00000000 ------------------------------------------------------------------------------------------------------- Frozen parameters (atpol) ------------------------------------------------------------------------------------------------------- HE 1.485000 LI 107.699997 BE 52.439999 B 23.150000 C 8.695900 N 6.556500 O 5.749400 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) ------------------------------------------------------------------------------------------------------- H 0.123457 0.438272 0.438272 0.123457 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 C 0.123457 0.123457 0.123457 0.123457 N 0.123457 0.123457 0.123457 0.123457 O 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) ------------------------------------------------------------------------------------------------------- AFACT 2.130400 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 HYDROGEN 5.330 4.904 6.506 0.000 4.102 0.000 0.000 4.102 -0.43 -8.00 4.10 0.00 -1.23 -23.03 Polarizability Components Tensor-values mean max/min mean max/min mean max/min Deviation (signed error) -0.426335 -0.426335 4.903665 6.506315 -0.213168 -1.227660 Abs. dev. (unsigned error) 0.426335 0.426335 4.903665 6.506315 0.605273 1.227660 Relative (%) -7.998786 -7.998786 0.000000 0.000000 -3.999393 -23.033029 Absolute relative (%) 7.998786 7.998786 0.000000 0.000000 11.355960 23.033029 Initial Delta value (Idelta 1) 0.18176178 Gradients of delta-function H 2.79270005 -1.33638435 Optimizing atomic polarizabilities Opt. Alphas 0 0.18176178 0.00000000 1.33638435 0.00000000 Delta Hessian Symmetrized Delta Hessian 4.9897 Opt. Alphas 9 0.00000000 0.00000000 0.00000076 0.00000095 Atomic polarizabilities used with ITHOLE 2 : Exponential model ------------------------------------------------------------------------------------------------------- variable value gradient ------------------------------------------------------------------------------------------------------- H 3.06681381 -0.00000076 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 HYDROGEN 5.330 5.330 7.084 0.000 4.453 0.000 0.000 4.453 -0.00 -0.00 4.45 0.00 -0.88 -16.45 Polarizability Components Tensor-values mean max/min mean max/min mean max/min Deviation (signed error) -0.000000 -0.000000 5.330000 7.083573 -0.000000 1.753573 Abs. dev. (unsigned error) 0.000000 0.000000 5.330000 7.083573 0.584524 1.753573 Relative (%) -0.000005 -0.000005 0.000000 0.000000 -0.000002 32.900047 Absolute relative (%) 0.000005 0.000005 0.000000 0.000000 10.966685 32.900047 atpol(H) 3.0668138111 & ============== Timing results ============== timer stat nrcalls tot cpu cpu/call tot wall wall/call ----------------------------------------------------------------------------------------------------------- getdeltagrad 0 13 0.000297 0.000023 0.000000 0.000000 molalphagrad 0 13 0.000195 0.000015 0.000000 0.000000 molalpha 0 15 0.000082 0.000005 0.000000 0.000000 getdelta 0 13 0.000076 0.000006 0.000000 0.000000 molalphagrad Build relay 0 13 0.000067 0.000005 0.000000 0.000000 getdeltahess 0 1 0.000054 0.000054 0.000000 0.000000 buildrelay_ithole2 0 28 0.000025 0.000001 0.000000 0.000000 molalphagrad Build grelay 0 13 0.000017 0.000001 0.000000 0.000000 molalphagrad deAlloc 0 13 0.000016 0.000001 0.000000 0.000000 axbitr4: lpi 0 18 0.000013 0.000001 0.000000 0.000000 molalphagrad Build tensor 0 13 0.000009 0.000001 0.000000 0.000000 buildGrelaydALPHA_ithole2 0 13 0.000009 0.000001 0.000000 0.000000 molalphagrad Alloc 0 13 0.000008 0.000001 0.000000 0.000000 Total CPU-time 0.0037 Total WALL-time 0.0080