蓮華胎藏院へようこそ

我於金胎兩部大法所修持之本尊，大悲胎藏曼荼羅之本尊乃觀音母白處尊亦名白衣觀世音、白衣觀自在、白衣佛母;

梵名為pāṇḍara-vāsinī、pāṇḍarā或是pāṇḍarādevī。
又日本密教真言宗之《覺禪抄》所載之白衣觀音形象，身穿白色輕柔衣、頭髮上覆白帛即是對應之襲純素衣。左手持開敷蓮花，代表成就菩提之母德，並具有「本覺」的意義。圖像中白衣觀音之髮冠為如意寶珠，即是蓮華摩尼、蓮華妙寶，「蓮華摩尼、蓮華妙寶」(Maṇi-Padmā)也是白衣觀音之別名，大悲胎藏生曼荼羅之蓮華手院(觀音院)表增益方便，觀音母白衣觀音髮冠之如意寶珠也是開顯觀音院增益之德。

白衣觀音有二梵名，分別是「Pāṇḍaravāsinī」以及「Pāṇḍarā」，梵名Pāṇḍaravāsinī為「身穿白衣的女尊」、「住於最白淨處之女尊」;梵語Pāṇḍarā則開顯她自身就是「最白淨處」，也就是大悲胎藏生曼荼羅之中院八葉蓮華胎藏(子宮)，因此善無畏三藏稱她為「最白淨處」(清淨無垢之子宮)並說明「從此最白淨處出生普眼」。
在日本密教現圖大悲胎藏生曼荼羅之東方佛母院列有『七俱胝佛母』，她是蓮華部的佛母而與白衣觀世音為一如不二之女尊。「七倶胝佛母)」所謂七俱胝(Saptakothī)意譯為七千萬其實是代表無量數，她即是出生無量諸佛菩薩之佛母，七倶胝佛母又名 「准胝觀音佛母」亦名「Cundā」、「Cundrā」、「Caṇḍā」、「Candrā 」、「Cuṇḍrā」以及「Cundavajrī」等梵名，在漢傳經典中將其音譯為「純陀」、「宗達」、「尊那」等等，這些皆源自「女神教」(shaktism)的女神別名，依印度各地語言(方言)之差異而有不同稱呼。

所受持金剛界曼荼羅之本尊乃蓮華部母法波羅蜜(Dhrama-pāramitā)亦名法金剛女(Dhrama-vajrī)。

以日本真言密教所言金胎不二，則觀音母名白衣觀世音與蓮華部母法金剛女乃一如不二之女尊也。又依金剛頂瑜伽密教之教義，法波羅蜜・法金剛女代表金剛法性、真如波羅蜜多與般若波羅蜜多，是以她與佛母般若波羅蜜多乃一如不二之女尊也。
在顯教則信仰中國佛教之女性尊──觀世音菩薩，俗稱觀音佛祖、觀音娘娘，日本則稱為觀音樣。

中國化的觀世音菩薩的身世，即是《香山大悲菩薩傳》的妙善公主傳說，妙善公主成道為千手觀世音菩薩。

蓮華胎藏院的主題為日本密教、神道暨巫女文化，中國道家、觀音暨女神信仰，印度女神教(Shaktism)和中國藏密等等.....

練習１０－１之ＴＳ

#m062x /6-31+g(d,p)  opt=(calcfc,ts) freq=temperature=600

OH+NH3->H2O+NH2

首先猜過度態－以GAUSSVIEW建構NH3模型（改二面角成共平面）以及H2O　

其中將H2O的一個Ｈ與NH3的一個Ｈ重疊　然後刪除此Ｈ


0 2

N -0.24657721 0.84344188 0.00000000
H -0.86218266 0.24850131 0.07129118
H 0.64632368 0.64590419 0.40460705
O 0.57376132 1.82218078 -1.36074662
H 1.35757658 1.91645926 -0.81453677
H -0.12919527 1.41945755 -0.84570678

結果－Optimization stopped. -- Wrong number of Negative eigenvalues: Desired= 1 Actual= 2

-- Flag reset to prevent archiving.

顯然，gaussian檢測了虛頻個數，發現是２個而非1個——過渡態有且只有一個虛頻，從而終止，顯示出錯。

加上noeigentest的意思是在優化過程中不必每步都去檢測虛頻個數，而是按照最可能的方式繼續尋找下去，

到跑完為止，所以如果你對過渡態的初始構型不是非常有把握的情況下，加上noeigen是比較不錯的選擇。

Wrong number of Negative eigenvalues: Desired = 1 Actual= 2

This indicates your initial geometry is too far from the transition state.

You might adjust your initial guess or you can use the option OPT=NoEigen

Test in the additional keyword section in Gaussview.

This is often counterproductive(適得其反), as it avoids the test that indicates your guess is not good enough.

It would allow you to find a better guess for the transition state, that you can then optimize completely later on if need be.

此外加上#P　Additional output is generated.

This includes messages at the beginning and end of each link giving assorted machine-dependent information

(including execution timing data), as well as convergence information in the SCF.

#m062x /6-31+g(d,p)  opt=(calcfc,ts,NoEigen) freq=temperature=600

在 route section 中 OPT(CalcFC,TS,Noeigentest) 代表在尋找 TS 之前先求力常數 (force constants)，

這通常是在計算 TS 結構時必要的步驟。Noeigentest 告訴程式不要因為估 計出之eigenvalue 的符號或數目不對而過早放棄。

結果－Item Value Threshold Converged?

Maximum Force 0.002399 0.000450 NO

RMS Force 0.000924 0.000300 NO

Maximum Displacement 0.080403 0.001800 NO

RMS Displacement 0.050744 0.001200 NO

Predicted change in Energy=-2.256951D-05

Optimization stopped. -- Number of steps exceeded, NStep= 24

-- Flag reset to prevent archiving.

看能量曲線－Read Intermediate Geometries画√，results--->optimization;

顯然已經跑偏到產物的位置因此opt=(gdiis,cartesian,maxcyc=300),沒有用。

又第二步系統是將ＮＨＯ鍵拉開　能量驟降　之後就越偏離ＴＳ

調小步長iop(1/8=1)

Item Value Threshold Converged?

Maximum Force 0.131271 0.000450 NO

RMS Force 0.061183 0.000300 NO

Maximum Displacement 0.007577 0.001800 NO

RMS Displacement 0.004259 0.001200 NO

Predicted change in Energy=-1.712251D-03

Optimization stopped. -- Number of steps exceeded, NStep= 24

顯然初始結構太差　現在調整ＮＨＯ鍵　使Ｈ接近Ｎ而較遠離氧

1. Try to build a good guess for the transition state. In particular check the relevant bond 

distances. You (often) are breaking one or more bonds so typical distances of the
bonds that are being broken are a little longer than usual.
2. You can start from either the reactants or product state to build the transition
structure. The transition state is usually somewhere in between and this may guide
your guessing of certain structural parameters.
3. Do not use the "clean" option in Gaussview because this will typically get you back
to reactants or products.
4. If possible use symmetry to define your structure. You may have to be creative to
tease the program into building the appropriate structure. The pointgroup option
under edit is very useful in this respect. We have had two examples (NH3 and
hydrogen transfer in malonaldhyde).
5. the QST2 and in particular QST3 options may be helpful to locate transition states.
O O
H O O
H
O O
H 5
6. When submitting the calculation under Jobtype select "Opt", or "Opt+Freq" (if
you’re confident!) and then select both "Calculate Force Constants
(once)" and "Locate Transition State"

#m062x /6-31+g(d,p) opt=(calcfc,ts,NoEigen) freq=temperature=600

N -0.47611579 -0.13357235 -0.00699403
H -0.14277668 0.33782783 0.80950270
H -0.14277668 0.33782783 -0.82349077
O 0.85344341 -0.54135631 -0.26259338
H 1.58049283 -0.82166394 0.29814433
H -0.22852964 -1.23592817 0.01332193

Item Value Threshold Converged?

Maximum Force 0.000425 0.000450 YES

RMS Force 0.000139 0.000300 YES

Maximum Displacement 0.002567 0.001800 NO

RMS Displacement 0.001039 0.001200 YES

Predicted change in Energy= 7.243700D-08

虛頻＝Frequencies -- -2206.5964

顯然還是有問題Ｏｒｚ

# m062x /6-31+g(d,p) opt=(calcfc,ts,NoEigen,maxCYCLE=300) freq=temperature=600

0 2

N 0.40759549 -1.99553400 0.57964062
H 0.94226683 -2.57386220 -0.06848209
H 1.04485665 -1.53455733 1.22910095
O 0.86131785 -0.48776246 -0.29477716
H 1.58836727 -0.76807009 0.26596055
H -0.22065520 -1.18233432 -0.01886185

Item Value Threshold Converged?
Maximum Force 0.000066 0.000450 YES
RMS Force 0.000025 0.000300 YES
Maximum Displacement 0.000931 0.001800 YES
RMS Displacement 0.000527 0.001200 YES
Predicted change in Energy=-4.441436D-08
Optimization completed.
-- Stationary point found.

HF=-132.2271372　Ｔ＝６００Ｋ僅影響核動能？

Frequencies -- -1154.3235

HF=-132.2271372

600K E=33.485KCal/Mol      298.150 K E= 29.159KCal/Mol  

By at