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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2023-05-10 10:30:13
- wsr1999
- Member
- Registered: 2023-03-27
- Posts: 8
[SOLVED] Is there something wrong with NAC calculation?
Dear OpenMolcas developer,
I tested the nac keyword in Alaska module in OpenMolcas-v23.02, accroding to src/alaska/alaska.F90, the "Total derivativate coupling" should be h^AB/(E_A-E_B) + f_CSF^AB, which is "CI derivative coupling" divided by the energy difference of two tagret states plus the "CSF derivative coupling".
However, when it comes to running calculation, it gives:
*****************************************************
* *
* CI derivative coupling *
* *
*****************************************************
Irreducible representation: a
------------------------------------------------------------------------------------------
X Y Z
------------------------------------------------------------------------------------------
C1 -5.32494804002401E-02 -9.22319810694026E-02 7.43376346414827E-15
C2 1.06498942839337E-01 4.35669834178567E-07 -7.74513040148622E-15
C3 -5.32497212408098E-02 9.22312496582984E-02 -4.26825116191461E-15
H4 1.49162071307639E-03 -5.47913576842383E-08 -8.95810439676130E-16
H5 -7.45212010540057E-04 1.29185875001097E-03 1.18460184491525E-16
C6 -5.32496874381330E-02 9.22311749706299E-02 -3.49806495395097E-16
C7 1.06498835769135E-01 4.35809512967542E-07 -1.17168057458738E-14
H8 -7.45209468772472E-04 1.29184957973345E-03 7.14180929703847E-16
H9 1.49161256318263E-03 -5.33573905686473E-08 -8.18731051643970E-16
C10 -5.32495024225388E-02 -9.22320416217355E-02 1.13292500303702E-14
H11 -7.46101344364754E-04 -1.29143820853279E-03 4.15330377424479E-15
H12 -7.46097559285650E-04 -1.29143538955329E-03 2.04557691301506E-15
------------------------------------------------------------------------------------------
******************************************************
* CSF derivative coupling *
* *
******************************************************
Irreducible representation: a
------------------------------------------------------------------------------------------
X Y Z
------------------------------------------------------------------------------------------
C1 -8.38889776732597E-03 -1.45300110664175E-02 3.35628941978570E-14
C2 1.67779259652638E-02 -8.61931597792959E-12 -4.19476372471129E-14
C3 -8.38899652292407E-03 1.45301747355965E-02 8.86200153277007E-15
H4 -9.39476106459281E-05 -3.77771685726650E-12 -1.34033577374937E-15
H5 4.69731038237400E-05 -8.13605309533411E-05 -5.05393615278994E-15
C6 -8.38889780053215E-03 1.45300110817942E-02 -1.26359479509409E-15
C7 1.67777324687366E-02 -1.44006167841584E-11 -4.61479874335116E-14
H8 4.69733999345391E-05 -8.13608595480951E-05 -4.02277652736689E-15
H9 -9.39480514066477E-05 -4.03847592699088E-12 -1.48792120478124E-15
C10 -8.38899644774888E-03 -1.45301746877995E-02 2.40231419483302E-14
H11 4.69731026911252E-05 8.13605280995136E-05 1.84256977383014E-14
H12 4.69734013448282E-05 8.13608571490936E-05 1.81370653936184E-14
------------------------------------------------------------------------------------------
Energy difference: -1.785195E-01
*******************************************************
* *
* Total derivative coupling *
* *
*******************************************************
Irreducible representation: a
------------------------------------------------------------------------------------------
X Y Z
------------------------------------------------------------------------------------------
C1 -5.17518988753628E-02 -8.96380912959351E-02 1.44213361405102E-15
C2 1.03503756505179E-01 4.35671372894227E-07 -2.56660724550551E-16
C3 -5.17521220861361E-02 8.96373306666970E-02 -5.85029091695882E-15
H4 1.50839219008231E-03 -5.47906832882535E-08 -6.56534417059979E-16
H5 -7.53597623811752E-04 1.30638318830899E-03 1.02068615270005E-15
C6 -5.17521059073277E-02 8.96372851944175E-02 -1.24230231081257E-16
C7 1.03503683977874E-01 4.35812083757918E-07 -3.47849180910381E-15
H8 -7.53595134905708E-04 1.30637407669203E-03 1.43232483527862E-15
H9 1.50838411887291E-03 -5.33566696220934E-08 -5.53108157128241E-16
C10 -5.17519032812853E-02 -8.96381226386668E-02 7.04065162934407E-15
H11 -7.54486957434256E-04 -1.30596264632135E-03 8.63958107960602E-16
H12 -7.54483225670650E-04 -1.30595988608361E-03 -1.19224226208184E-15
------------------------------------------------------------------------------------------
norm: 0.2536The "Total derivative coupling" is apparently not as the way it should be calculated.The right outcome should be:
*******************************************************
* *
* Total derivative coupling *
* *
*******************************************************
Irreducible representation: a
------------------------------------------------------------------------------------------
X Y Z
------------------------------------------------------------------------------------------
C1 2.89894993705367E-01 5.02119427668242E-01 -1.32106196485142E-14
C2 -5.79789753771116E-01 -2.44092934008887E-06 7.06294013374389E-15
C3 2.89896244225114E-01 -5.02115166198081E-01 2.92368485449064E-14
H4 -8.44945024920627E-03 3.06830834544249E-07 4.25078693554000E-15
H5 4.22137102361359E-03 -7.31787360575237E-03 -8.26881860110693E-15
C6 2.89896153625002E-01 -5.02114911465981E-01 6.63675846801287E-15
C7 -5.79789347507543E-01 -2.44155132623163E-06 1.75223056700249E-14
H8 4.22135704736112E-03 -7.31782259235910E-03 -8.47298623912040E-15
H9 -8.44940503529467E-03 2.98631952050560E-07 5.03740652533555E-16
C10 2.89895018378822E-01 5.02119603253726E-01 -3.49964645314647E-14
H11 4.22635335333665E-03 7.31551772287695E-03 -2.38165158891054E-15
H12 4.22633244548643E-03 7.31550226209298E-03 4.22613912119389E-15
------------------------------------------------------------------------------------------When I perform same calculation on version 19.11, it gives the correct answer.
Is there something wrong with NAC code?
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#2 2023-05-10 13:06:30
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,012
Re: [SOLVED] Is there something wrong with NAC calculation?
I think it will be fixed if you use the current master (https://gitlab.com/Molcas/OpenMolcas/-/issues/402).
If you already tried, please post
* The output of "pymolcas version", or the "tag" shown at the top of the output file.
* A full (but short and simple) example that reproduces the problem.
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#3 2023-05-10 14:14:18
- wsr1999
- Member
- Registered: 2023-03-27
- Posts: 8
Re: [SOLVED] Is there something wrong with NAC calculation?
I think it will be fixed if you use the current master (https://gitlab.com/Molcas/OpenMolcas/-/issues/402).
If you already tried, please post
* The output of "pymolcas version", or the "tag" shown at the top of the output file.
* A full (but short and simple) example that reproduces the problem.
I have complied the latest version and it gives the correct answer, thanks!
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