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#1 2018-06-01 13:26:35
- shuoshuo
- Member
- From: Beijing Normal University
- Registered: 2017-10-18
- Posts: 35
Which unit used for gradients?
Dear developers,
Which is the unit of gradients used in molcas &ALASKA, hartree/bohr or hartree/Å ? I couldn't find description this information in output file or manual.
**************************************************
* *
* Molecular gradients *
* *
**************************************************
Irreducible representation: a
---------------------------------------------------------
X Y Z
---------------------------------------------------------
C1 0.07687067 -0.01596534 0.09603736
C2 -0.02335835 -0.00485982 -0.06873434
C3 -0.04927797 0.06361943 0.05583578
H4 -0.02690110 0.00259891 0.03572871
C5 -0.00105922 -0.07561976 -0.05704816
H6 0.04281113 0.06782157 0.07791873
H7 -0.06240119 -0.00838447 -0.02056544
H8 -0.03959483 0.00129941 -0.00830524
C9 0.03632490 0.03878776 -0.12890465
H10 -0.01253864 0.00143491 -0.01016862
H11 -0.00671917 -0.02002258 0.02886303
H12 0.02638371 -0.04675348 0.04185348
O13 0.02366981 -0.02049192 -0.00797789
O14 0.00008999 0.03019936 -0.07840869
H15 0.01570024 -0.01366397 0.04387594
--------------------------------------------------- Irreducible representation: a
---------------------------------------------------------
X Y Z
---------------------------------------------------------
C1 6.45503358 1.45534676 -2.28297294
C2 -5.51801094 -1.71529150 2.18034511
C3 -0.86634370 4.04626385 -6.27550771
H4 0.03607797 -0.17727214 0.02180729
C5 0.23477288 -0.29401481 0.77254751
H6 -0.24136345 -0.21043318 0.19155520
H7 0.01933071 -0.13382730 0.17241606
H8 0.29386002 -0.16745962 -0.10075147
C9 -0.31810879 -0.56429879 0.24151162
H10 0.15634151 -0.12359111 -0.03327053
H11 0.02186032 0.02612875 0.07387123
H12 -0.08382624 -0.06995454 0.19089708
O13 0.47482080 -2.12620109 4.91427971
O14 -0.71509971 0.16005746 0.08194059
H15 0.05065504 -0.10545274 -0.14866875
---------------------------------------------------
norm: 13.2204Best,
shuo
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#2 2018-06-01 15:47:40
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: Which unit used for gradients?
Atomic units: hartree/bohr
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#3 2018-06-01 15:55:04
- shuoshuo
- Member
- From: Beijing Normal University
- Registered: 2017-10-18
- Posts: 35
Re: Which unit used for gradients?
Thanks! 
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